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
    DB01072 drugbank
    CHEBI:37924 chebi
    DR7 rcsb_pdb
    CHEMBL1163 chembl
    29368691 surechembl
    41696 surechembl
    148192 pubchem
    QZU4H47A3S fdasrs
    PD009825 probes_and_drugs
    LISTEP CCDC
    139134 brenda
    HMDB0015205 hmdb
    Molport-003-986-575 molport
    254 drugcentral
    13934 bindingdb
    The data in this table is sourced from UniChem at EBI.