Dataset

Lopinavir; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU228803 contains the MS2 mass spectrum of Lopinavir with the InChIkey KJHKTHWMRKYKJE-SUGCFTRWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
SMILES Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C
InChI Key KJHKTHWMRKYKJE-SUGCFTRWSA-N
Molecular Formula C37H48N4O5
Exact Mass 628.362 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU228803
Version
Author
Maintainer
Language
MetadataPublished 2018-12-19
Related Molecule
  • (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01601 drugbank
    CHEBI:31781 chebi
    AB1 rcsb_pdb
    CHEMBL729 chembl
    21775 surechembl
    92727 pubchem
    2494G1JF75 fdasrs
    PD009457 probes_and_drugs
    GILPIE CCDC
    1430 brenda
    229622 brenda
    229623 brenda
    AB1 pdbe
    HMDB0015539 hmdb
    DTXSID8046456 comptox
    NCT00004578 clinicaltrials
    NCT00004580 clinicaltrials
    NCT00004581 clinicaltrials
    NCT00004582 clinicaltrials
    NCT00004583 clinicaltrials
    NCT00006144 clinicaltrials
    NCT00017992 clinicaltrials
    NCT00025727 clinicaltrials
    NCT00027339 clinicaltrials
    NCT00028301 clinicaltrials
    NCT00035932 clinicaltrials
    NCT00036452 clinicaltrials
    NCT00038220 clinicaltrials
    NCT00038480 clinicaltrials
    NCT00038636 clinicaltrials
    NCT00039741 clinicaltrials
    NCT00042289 clinicaltrials
    NCT00043953 clinicaltrials
    NCT00043966 clinicaltrials
    NCT00046033 clinicaltrials
    NCT00050895 clinicaltrials
    NCT00052117 clinicaltrials
    NCT00055120 clinicaltrials
    NCT00056641 clinicaltrials
    NCT00074581 clinicaltrials
    NCT00075231 clinicaltrials
    NCT00075907 clinicaltrials
    NCT00084058 clinicaltrials
    NCT00084149 clinicaltrials
    NCT00085943 clinicaltrials
    NCT00086359 clinicaltrials
    NCT00089505 clinicaltrials
    NCT00090779 clinicaltrials
    NCT00099632 clinicaltrials
    NCT00102206 clinicaltrials
    NCT00102778 clinicaltrials
    NCT00102960 clinicaltrials
    NCT00105079 clinicaltrials
    NCT00109590 clinicaltrials
    NCT00110877 clinicaltrials
    NCT00114933 clinicaltrials
    NCT00116636 clinicaltrials
    NCT00120393 clinicaltrials
    NCT00121017 clinicaltrials
    NCT00122226 clinicaltrials
    NCT00125983 clinicaltrials
    NCT00135395 clinicaltrials
    NCT00135434 clinicaltrials
    NCT00140751 clinicaltrials
    NCT00143689 clinicaltrials
    NCT00144833 clinicaltrials
    NCT00145795 clinicaltrials
    NCT00148759 clinicaltrials
    NCT00159224 clinicaltrials
    NCT00160849 clinicaltrials
    NCT00162643 clinicaltrials
    NCT00164736 clinicaltrials
    NCT00192621 clinicaltrials
    NCT00196625 clinicaltrials
    NCT00234091 clinicaltrials
    NCT00234910 clinicaltrials
    NCT00234923 clinicaltrials
    NCT00234962 clinicaltrials
    NCT00234975 clinicaltrials
    NCT00258557 clinicaltrials
    NCT00262522 clinicaltrials
    NCT00266058 clinicaltrials
    NCT00268827 clinicaltrials
    NCT00270296 clinicaltrials
    NCT00281606 clinicaltrials
    NCT00302822 clinicaltrials
    NCT00307151 clinicaltrials
    NCT00307502 clinicaltrials
    NCT00335192 clinicaltrials
    NCT00335192 clinicaltrials
    NCT00335686 clinicaltrials
    NCT00342355 clinicaltrials
    NCT00358917 clinicaltrials
    NCT00385645 clinicaltrials
    NCT00386659 clinicaltrials
    NCT00400738 clinicaltrials
    NCT00409591 clinicaltrials
    NCT00414284 clinicaltrials
    NCT00420355 clinicaltrials
    NCT00424814 clinicaltrials
    NCT00427297 clinicaltrials
    NCT00428116 clinicaltrials
    NCT00433056 clinicaltrials
    NCT00437476 clinicaltrials
    NCT00437684 clinicaltrials
    NCT00438152 clinicaltrials
    NCT00443703 clinicaltrials
    NCT00443729 clinicaltrials
    NCT00444379 clinicaltrials
    NCT00454337 clinicaltrials
    NCT00476359 clinicaltrials
    NCT00508222 clinicaltrials
    NCT00531986 clinicaltrials
    NCT00531999 clinicaltrials
    NCT00532168 clinicaltrials
    NCT00564772 clinicaltrials
    NCT00573001 clinicaltrials
    NCT00605098 clinicaltrials
    NCT00605098 clinicaltrials
    NCT00619944 clinicaltrials
    NCT00621166 clinicaltrials
    NCT00624195 clinicaltrials
    NCT00626301 clinicaltrials
    NCT00627055 clinicaltrials
    NCT00632970 clinicaltrials
    NCT00640263 clinicaltrials
    NCT00640887 clinicaltrials
    NCT00648999 clinicaltrials
    NCT00651066 clinicaltrials
    NCT00651066 clinicaltrials
    NCT00654147 clinicaltrials
    NCT00661349 clinicaltrials
    NCT00665951 clinicaltrials
    NCT00697892 clinicaltrials
    NCT00700115 clinicaltrials
    NCT00711009 clinicaltrials
    NCT00719602 clinicaltrials
    NCT00723775 clinicaltrials
    NCT00743470 clinicaltrials
    NCT00752037 clinicaltrials
    NCT00752856 clinicaltrials
    NCT00759070 clinicaltrials
    NCT00766818 clinicaltrials
    NCT00767117 clinicaltrials
    NCT00771498 clinicaltrials
    NCT00772902 clinicaltrials
    NCT00775606 clinicaltrials
    NCT00802334 clinicaltrials
    NCT00810108 clinicaltrials
    NCT00833378 clinicaltrials
    NCT00833378 clinicaltrials
    NCT00834457 clinicaltrials
    NCT00836212 clinicaltrials
    NCT00865007 clinicaltrials
    NCT00865007 clinicaltrials
    NCT00865475 clinicaltrials
    NCT00866021 clinicaltrials
    NCT00866021 clinicaltrials
    NCT00867152 clinicaltrials
    NCT00872417 clinicaltrials
    NCT00885664 clinicaltrials
    NCT00887120 clinicaltrials
    NCT00887120 clinicaltrials
    NCT00920088 clinicaltrials
    NCT00928187 clinicaltrials
    NCT00931463 clinicaltrials
    NCT00936195 clinicaltrials
    NCT00945282 clinicaltrials
    NCT00946595 clinicaltrials
    NCT00949234 clinicaltrials
    NCT00966160 clinicaltrials
    NCT00978068 clinicaltrials
    NCT00978237 clinicaltrials
    NCT00979706 clinicaltrials
    NCT00981318 clinicaltrials
    NCT00985543 clinicaltrials
    NCT00993031 clinicaltrials
    NCT00994344 clinicaltrials
    NCT01002898 clinicaltrials
    NCT01003990 clinicaltrials
    NCT01031849 clinicaltrials
    NCT01045369 clinicaltrials
    NCT01057433 clinicaltrials
    NCT01061151 clinicaltrials
    NCT01068873 clinicaltrials
    NCT01088516 clinicaltrials
    NCT01095094 clinicaltrials
    NCT01116817 clinicaltrials
    NCT01125696 clinicaltrials
    NCT01125696 clinicaltrials
    NCT01138202 clinicaltrials
    NCT01139905 clinicaltrials
    NCT01146873 clinicaltrials
    NCT01148004 clinicaltrials
    NCT01154673 clinicaltrials
    NCT01159275 clinicaltrials
    NCT01159275 clinicaltrials
    NCT01166477 clinicaltrials
    NCT01172535 clinicaltrials
    NCT01174914 clinicaltrials
    NCT01189695 clinicaltrials
    NCT01192035 clinicaltrials
    NCT01196195 clinicaltrials
    NCT01227590 clinicaltrials
    NCT01237444 clinicaltrials
    NCT01237444 clinicaltrials
    NCT01255371 clinicaltrials
    NCT01307124 clinicaltrials
    NCT01352715 clinicaltrials
    NCT01445223 clinicaltrials
    NCT01513122 clinicaltrials
    NCT01516970 clinicaltrials
    NCT01533272 clinicaltrials
    NCT01571414 clinicaltrials
    NCT01576731 clinicaltrials
    NCT01581853 clinicaltrials
    NCT01601626 clinicaltrials
    NCT01601626 clinicaltrials
    NCT01632891 clinicaltrials
    NCT01637259 clinicaltrials
    NCT01637558 clinicaltrials
    NCT01660477 clinicaltrials
    NCT01700790 clinicaltrials
    NCT01772940 clinicaltrials
    NCT01818258 clinicaltrials
    NCT01854762 clinicaltrials
    NCT01905059 clinicaltrials
    NCT02016924 clinicaltrials
    NCT02116660 clinicaltrials
    NCT02140255 clinicaltrials
    NCT02150993 clinicaltrials
    NCT02155101 clinicaltrials
    NCT02159352 clinicaltrials
    NCT02198443 clinicaltrials
    NCT02203461 clinicaltrials
    NCT02219672 clinicaltrials
    NCT02227238 clinicaltrials
    NCT02256826 clinicaltrials
    NCT02284035 clinicaltrials
    NCT02302547 clinicaltrials
    NCT02348177 clinicaltrials
    NCT02348177 clinicaltrials
    NCT02369406 clinicaltrials
    NCT02369965 clinicaltrials
    NCT02415985 clinicaltrials
    NCT02431975 clinicaltrials
    NCT02631473 clinicaltrials
    NCT02671383 clinicaltrials
    NCT02712801 clinicaltrials
    NCT02735707 clinicaltrials
    NCT02735707 clinicaltrials
    NCT02845843 clinicaltrials
    NCT03070470 clinicaltrials
    NCT03836833 clinicaltrials
    NCT03836833 clinicaltrials
    NCT04252885 clinicaltrials
    NCT04255017 clinicaltrials
    NCT04276688 clinicaltrials
    NCT04286503 clinicaltrials
    NCT04303299 clinicaltrials
    NCT04307693 clinicaltrials
    NCT04315948 clinicaltrials
    NCT04321174 clinicaltrials
    NCT04328285 clinicaltrials
    NCT04331470 clinicaltrials
    NCT04343768 clinicaltrials
    NCT04350671 clinicaltrials
    NCT04350684 clinicaltrials
    NCT04351724 clinicaltrials
    NCT04354428 clinicaltrials
    NCT04364022 clinicaltrials
    NCT04365582 clinicaltrials
    NCT04372628 clinicaltrials
    NCT04381936 clinicaltrials
    NCT04386876 clinicaltrials
    NCT04390152 clinicaltrials
    NCT04403100 clinicaltrials
    NCT04403100 clinicaltrials
    NCT04409483 clinicaltrials
    NCT04455958 clinicaltrials
    NCT04459702 clinicaltrials
    NCT04466241 clinicaltrials
    NCT04499677 clinicaltrials
    NCT04518228 clinicaltrials
    NCT04521400 clinicaltrials
    NCT04738045 clinicaltrials
    NCT04779047 clinicaltrials
    NCT05334004 clinicaltrials
    NCT05850728 clinicaltrials
    NCT05925140 clinicaltrials
    Molport-003-848-410 molport
    1601 drugcentral
    50180655 bindingdb
    578 bindingdb
    The data in this table is sourced from UniChem at EBI.