Dataset

Nelfinavir; LC-ESI-Q; MS; POS; 90 V

This MassBank record with Accession MSBNK-Waters-WA000755 contains the MS mass spectrum of Nelfinavir with the InChIkey QAGYKUNXZHXKMR-HKWSIXNMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
SMILES c(c(O)1)(c(C(=O)NC(C(O)CN(C(C(NC(C)(C)C)=O)4)CC(C(C4)3[H])(CCCC3)[H])CSc(c2)cccc2)ccc1)C
InChI Key QAGYKUNXZHXKMR-HKWSIXNMSA-N
Molecular Formula C32H45N3O4S
Exact Mass 567.313 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000755
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00220 drugbank
    CHEBI:7496 chebi
    1UN rcsb_pdb
    CHEMBL584 chembl
    29359793 surechembl
    38218 surechembl
    64143 pubchem
    PD008635 probes_and_drugs
    1193 brenda
    229722 brenda
    229723 brenda
    HO3OGH5D7I fdasrs
    HMDB0014365 hmdb
    Molport-000-883-833 molport
    1893 drugcentral
    50061306 bindingdb
    518 bindingdb
    The data in this table is sourced from UniChem at EBI.