Dataset

Atazanavir; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU214805 contains the MS2 mass spectrum of Atazanavir with the InChIkey AXRYRYVKAWYZBR-GASGPIRDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
SMILES CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI Key AXRYRYVKAWYZBR-GASGPIRDSA-N
Molecular Formula C38H52N6O7
Exact Mass 704.390 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU214805
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MetadataPublished 2016-02-22
Related Molecule
  • methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD009825 ProbesDrugs
    QZU4H47A3S FDA SRS
    14790731 PubChem: Thomson Pharma
    14766361 PubChem: Thomson Pharma
    198904-31-3 ACToR
    32176608 eMolecules
    SCHEMBL41696 SureChEMBL
    PA10251 PharmGKB
    2379 Brenda
    HMDB0015205 Human Metabolome Database
    atazanavir DailyMed
    ZINC000003941496 ZINC
    CHEMBL1163 ChEMBL
    DR7 PDBe
    37924 ChEBI
    DB01072 DrugBank
    J1.006.724C Nikkaji
    148192 PubChem
    ATAZANAVIR DailyMed
    ATAZANAVIR rxnorm
    REYATAZ rxnorm
    ATAZANAVIR SULFATE rxnorm
    13934 BindingDB
    BMS-232632 clinicaltrials
    BMS-232632-05 clinicaltrials
    CGP-73547 clinicaltrials
    ATAZANAVIR clinicaltrials
    ATAZANAVIR SULFATE clinicaltrials
    REYATAZ clinicaltrials
    HY-17367 MedChemExpress
    DTXSID9048691 EPA CompTox Dashboard
    254 DrugCentral
    LISTEP CCDC
    11138 Guide to Pharmacology
    The data in this table is sourced from UniChem at EBI.