Dataset

Ritonavir; LC-ESI-Q; MS; POS; 30 V

This MassBank record with Accession MSBNK-Waters-WA001502 contains the MS mass spectrum of Ritonavir with the InChIkey NCDNCNXCDXHOMX-XGKFQTDJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
SMILES c(c1)cc(CC(NC(=O)C(C(C)C)NC(=O)N(Cc(n4)csc4C(C)C)C)CC(C(NC(=O)OCc(c3)scn3)Cc(c2)cccc2)O)cc1
InChI Key NCDNCNXCDXHOMX-XGKFQTDJSA-N
Molecular Formula C37H48N6O5S2
Exact Mass 720.313 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-WA001502
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00503 drugbank
    CHEBI:45409 chebi
    RIT rcsb_pdb
    CHEMBL163 chembl
    6679 surechembl
    392622 pubchem
    O3J8G9O825 fdasrs
    PD001134 probes_and_drugs
    YIGPIO CCDC
    133918 brenda
    134732 brenda
    160172 brenda
    33326 brenda
    52305 brenda
    60913 brenda
    HMDB0014646 hmdb
    Molport-000-883-877 molport
    2391 drugcentral
    50088504 bindingdb
    520 bindingdb
    The data in this table is sourced from UniChem at EBI.