Dataset

Saquinavir; LC-ESI-Q; MS; POS; 75 V

This MassBank record with Accession MSBNK-Waters-WA001495 contains the MS mass spectrum of Saquinavir with the InChIkey QWAXKHKRTORLEM-UGJKXSETSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
SMILES C(c(n5)ccc(c54)cccc4)(NC(CC(N)=O)C(=O)NC(C(CN(C3)C(CC(C32[H])(CCCC2)[H])C(NC(C)(C)C)=O)O)Cc(c1)cccc1)=O
InChI Key QWAXKHKRTORLEM-UGJKXSETSA-N
Molecular Formula C38H50N6O5
Exact Mass 670.384 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-WA001495
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01232 drugbank
    CHEBI:63621 chebi
    ROC rcsb_pdb
    CHEMBL114 chembl
    28019529 surechembl
    29357501 surechembl
    6881 surechembl
    441243 pubchem
    L3JE09KZ2F fdasrs
    PD012384 probes_and_drugs
    116669 brenda
    116671 brenda
    22157 brenda
    230087 brenda
    230088 brenda
    Molport-000-883-824 molport
    2422 drugcentral
    50213021 bindingdb
    519 bindingdb
    The data in this table is sourced from UniChem at EBI.