Dataset

Ritonavir

This MassBank record with Accession MSBNK-Waters-WA001498 contains the MS mass spectrum of Ritonavir with the InChIkey NCDNCNXCDXHOMX-XGKFQTDJSA-N.

Chemical Info

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-WA001498
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:31:26.702376
MetadataModified 2025-02-09T20:23:02.566407
MetadataPublished 2016-01-19
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.