Dataset

Ritonavir; LC-ESI-Q; MS; POS; 60 V

This MassBank record with Accession MSBNK-Waters-WA001500 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-WA001500
Version
Author
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
    PD001134 ProbesDrugs
    O3J8G9O825 FDA SRS
    LSM-5623 LINCS
    155213-67-5 ACToR
    45409 ChEBI
    PA451260 PharmGKB
    Ritonavir Selleck
    14790837 PubChem: Thomson Pharma
    14766505 PubChem: Thomson Pharma
    392622 PubChem
    877483 eMolecules
    SCHEMBL6679 SureChEMBL
    MCULE-9029064305 Mcule
    CB0119429 ChemicalBook
    ritonavir DailyMed
    60913 Brenda
    33326 Brenda
    160172 Brenda
    133918 Brenda
    134732 Brenda
    ZINC000003944422 ZINC
    52305 Brenda
    HMDB0014646 Human Metabolome Database
    NORVIR rxnorm
    RITONAVIR rxnorm
    NORVIR clinicaltrials
    RITONAVIR clinicaltrials
    ABT-538 clinicaltrials
    VIEKIRAX clinicaltrials
    HY-90001 MedChemExpress
    8804 Guide to Pharmacology
    DTXSID1048627 EPA CompTox Dashboard
    2391 DrugCentral
    J659.314C Nikkaji
    YIGPIO CCDC
    520 BindingDB
    RITONAVIR DailyMed
    50088504 BindingDB
    CHEMBL163 ChEMBL
    SAM001246783 NIH Clinical Collection
    C07240 KEGG Ligand
    RIT PDBe
    12014859 PubChem: Drugs of the Future
    DB00503 DrugBank
    The data in this table is sourced from UniChem at EBI.