Dataset

Indinavir

This MassBank record with Accession MSBNK-Waters-WA000786 contains the MS mass spectrum of Indinavir with the InChIkey CBVCZFGXHXORBI-PXQQMZJSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
SMILES C(C(NC(=O)C(CC(CN(C4)C(C(=O)NC(C)(C)C)CN(Cc(c5)cncc5)C4)O)Cc(c3)cccc3)1)(Cc(c2)c1ccc2)O
InChI Key CBVCZFGXHXORBI-PXQQMZJSSA-N
Molecular Formula C36H47N5O4
Exact Mass 613.363 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-WA000786
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:38:56.099013
MetadataModified 2025-02-09T20:21:46.790573
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5362440 PubChem
PD010161 ProbesDrugs
80014421 NMRShiftDB
9MG78X43ZT FDA SRS
LSM-5471 LINCS
14765204 PubChem: Thomson Pharma
150378-17-9 ACToR
PA449977 PharmGKB
14862973 PubChem: Thomson Pharma
SCHEMBL6317 SureChEMBL
32453164 eMolecules
HMDB0014369 Human Metabolome Database
indinavir DailyMed
1036 Brenda
66585 Brenda
ZINC000022448696 ZINC
CB6123497 ChemicalBook
44032 ChEBI
229531 Brenda
DIJWOJ CCDC
INDINAVIR ANHYDROUS rxnorm
50067593 BindingDB
517 BindingDB
INDINAVIR SULFATE rxnorm
CRIXIVAN rxnorm
INDINAVIR rxnorm
L-735,524 clinicaltrials
L-735524 clinicaltrials
MK-639 clinicaltrials
INDINAVIR clinicaltrials
INDINAVIR SULFATE clinicaltrials
CRIXIVAN clinicaltrials
HY-B0689 MedChemExpress
229532 Brenda
DTXSID4043802 EPA CompTox Dashboard
1437 DrugCentral
J566.361J Nikkaji
INDINAVIR DailyMed
DB00224 DrugBank
CHEMBL115 ChEMBL
MK1 PDBe
C07051 KEGG Ligand
The data in this table is sourced from UniChem at EBI.