Dataset

Nelfinavir

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

Chemical Info

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
MetadataCreated 2024-01-11T22:48:09.325847
MetadataModified 2024-01-11T22:48:09.501398
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB00220 DrugBank
CHEMBL584 ChEMBL
1UN PDBe
C07257 KEGG Ligand
PD008635 ProbesDrugs
HO3OGH5D7I FDA SRS
LSM-5819 LINCS
14886478 PubChem: Thomson Pharma
PA450606 PharmGKB
14862000 PubChem: Thomson Pharma
159989-64-7 ACToR
7496 ChEBI
64143 PubChem
J1.642.472B Nikkaji
SCHEMBL38218 SureChEMBL
HMDB0014365 Human Metabolome Database
1193 Brenda
nelfinavir DailyMed
HY-15287 MedChemExpress
NELFINAVIR clinicaltrials
1893 DrugCentral
ZINC000003833846 ZINC
50061306 BindingDB
229722 Brenda
229723 Brenda
11090 Guide to Pharmacology
CB8213806 ChemicalBook
NELFINAVIR DailyMed
VIRACEPT rxnorm
NELFINAVIR rxnorm
518 BindingDB
NELFINAVIR MESYLATE rxnorm
NELFINAVIR MESILATE clinicaltrials
NELFINAVIR MESYLATE clinicaltrials
AG1343 clinicaltrials
AG-1343 clinicaltrials
VIRACEPT clinicaltrials
DTXSID5035080 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.