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
Language
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
    CHEMBL114 ChEMBL
    ROC PDBe
    SAQUINAVIR DailyMed
    519 BindingDB
    230088 Brenda
    INVIRASE rxnorm
    SAQUINAVIR rxnorm
    SAQUINAVIR MESYLATE rxnorm
    SAQUINAVIR MESILATE clinicaltrials
    SAQUINAVIR MESYLATE clinicaltrials
    SAQUINAVIR clinicaltrials
    INVIRASE clinicaltrials
    HY-17007 MedChemExpress
    DB01232 DrugBank
    DTXSID6044012 EPA CompTox Dashboard
    2422 DrugCentral
    4813 Guide to Pharmacology
    J378.898I Nikkaji
    230087 Brenda
    50213021 BindingDB
    CB2161048 ChemicalBook
    SCHEMBL6881 SureChEMBL
    ZINC000003914596 ZINC
    116671 Brenda
    saquinavir DailyMed
    22157 Brenda
    116669 Brenda
    PD012384 ProbesDrugs
    63621 ChEBI
    L3JE09KZ2F FDA SRS
    441243 PubChem
    127779-20-8 ACToR
    14912870 PubChem: Thomson Pharma
    14790389 PubChem: Thomson Pharma
    LSM-2205 LINCS
    27523858 eMolecules
    30512889 eMolecules
    The data in this table is sourced from UniChem at EBI.