Dataset

Indinavir; LC-ESI-Q; MS; POS; 75 V, 90 V

This MassBank record with Accession MSBNK-Waters-WA000783 contains the MS mass spectrum of Indinavir with the InChIkey CBVCZFGXHXORBI-PXQQMZJSSA-N.

Chemical Information

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-WA000783
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
    • 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.