Dataset

Nelfinavir; LC-ESI-Q; MS; POS; 90 V

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

Chemical Information

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