Dataset

Ritonavir

This MassBank record with Accession MSBNK-Athens_Univ-AU219234 contains the MS2 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 CC(C)c1nc(cs1)CN(C)/C(=N\[C@@H](C(C)C)/C(=N\[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)/N=C(\O)/OCc4cncs4)O)/O)/O
InChI Key NCDNCNXCDXHOMX-XGKFQTDJSA-N
Molecular Formula C37H48N6O5S2
Exact Mass 720.313 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU219234
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:48:12.722651
MetadataModified 2024-01-11T09:48:12.905700
MetadataPublished 2016-02-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
Ritonavir Selleck
PA451260 PharmGKB
155213-67-5 ACToR
LSM-5623 LINCS
O3J8G9O825 FDA SRS
PD001134 ProbesDrugs
45409 ChEBI
392622 PubChem
14766505 PubChem: Thomson Pharma
14790837 PubChem: Thomson Pharma
HMDB0014646 Human Metabolome Database
ritonavir DailyMed
CB0119429 ChemicalBook
50088504 BindingDB
160172 Brenda
133918 Brenda
52305 Brenda
134732 Brenda
33326 Brenda
60913 Brenda
SCHEMBL6679 SureChEMBL
MCULE-9029064305 Mcule
877483 eMolecules
RITONAVIR DailyMed
520 BindingDB
RITONAVIR rxnorm
VIEKIRAX clinicaltrials
NORVIR clinicaltrials
HY-90001 MedChemExpress
RITONAVIR clinicaltrials
ABT-538 clinicaltrials
8804 Guide to Pharmacology
DTXSID1048627 EPA CompTox Dashboard
2391 DrugCentral
ZINC000003944422 ZINC
J659.314C Nikkaji
YIGPIO CCDC
NORVIR rxnorm
SAM001246783 NIH Clinical Collection
C07240 KEGG Ligand
RIT PDBe
12014859 PubChem: Drugs of the Future
DB00503 DrugBank
CHEMBL163 ChEMBL
The data in this table is sourced from UniChem at EBI.