Dataset

Saquinavir

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

Chemical Info

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
MetadataCreated 2024-01-11T22:45:17.190668
MetadataModified 2024-01-11T22:45:17.357007
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD012384 ProbesDrugs
63621 ChEBI
L3JE09KZ2F FDA SRS
441243 PubChem
127779-20-8 ACToR
14912870 PubChem: Thomson Pharma
14790389 PubChem: Thomson Pharma
LSM-2205 LINCS
SCHEMBL6881 SureChEMBL
J378.898I Nikkaji
4813 Guide to Pharmacology
ZINC000003914596 ZINC
DTXSID6044012 EPA CompTox Dashboard
2422 DrugCentral
DB01232 DrugBank
HY-17007 MedChemExpress
INVIRASE clinicaltrials
SAQUINAVIR clinicaltrials
SAQUINAVIR MESYLATE clinicaltrials
SAQUINAVIR MESILATE clinicaltrials
SAQUINAVIR MESYLATE rxnorm
SAQUINAVIR rxnorm
INVIRASE rxnorm
230088 Brenda
230087 Brenda
SAQUINAVIR DailyMed
519 BindingDB
CB2161048 ChemicalBook
50213021 BindingDB
saquinavir DailyMed
116671 Brenda
116669 Brenda
22157 Brenda
CHEMBL114 ChEMBL
ROC PDBe
27523858 eMolecules
30512889 eMolecules
The data in this table is sourced from UniChem at EBI.