Dataset

Lopinavir; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU228804 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-AU228804
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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
    HMDB0015539 hmdb
    Molport-003-848-410 molport
    1601 drugcentral
    50180655 bindingdb
    578 bindingdb
    The data in this table is sourced from UniChem at EBI.