Dataset

Saquinavir

This MassBank record with Accession MSBNK-Waters-WA001496 contains the MS mass spectrum of Saquinavir with the InChIkey QWAXKHKRTORLEM-UGJKXSETSA-N.

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

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001496
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:48:22.937064
MetadataModified	2024-01-11T22:48:23.107798
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL114	ChEMBL
ROC	PDBe
27523858	eMolecules
30512889	eMolecules
PD012384	ProbesDrugs
63621	ChEBI
L3JE09KZ2F	FDA SRS
441243	PubChem
127779-20-8	ACToR
14912870	PubChem: Thomson Pharma
14790389	PubChem: Thomson Pharma
LSM-2205	LINCS
CB2161048	ChemicalBook
MolPort-000-883-824	MolPort
116669	Brenda
22157	Brenda
50213021	BindingDB
116671	Brenda
saquinavir	DailyMed
SAQUINAVIR	DailyMed
230087	Brenda
230088	Brenda
SAQUINAVIR	rxnorm
INVIRASE	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
ZINC000003914596	ZINC
J378.898I	Nikkaji
519	BindingDB
4813	Guide to Pharmacology
SCHEMBL6881	SureChEMBL
The data in this table is sourced from UniChem at EBI.