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
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Maintainer
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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
    DB00224 drugbank
    MK1 rcsb_pdb
    CHEMBL115 chembl
    29359155 surechembl
    29714123 surechembl
    6317 surechembl
    5362440 pubchem
    9MG78X43ZT fdasrs
    PD010161 probes_and_drugs
    DIJWOJ CCDC
    1036 brenda
    229531 brenda
    229532 brenda
    66585 brenda
    MK1 pdbe
    CHEBI:44032 chebi
    HMDB0014369 hmdb
    DTXSID4043802 comptox
    NCT00001443 clinicaltrials
    NCT00001644 clinicaltrials
    NCT00050180 clinicaltrials
    NCT00120783 clinicaltrials
    NCT00148785 clinicaltrials
    NCT00158405 clinicaltrials
    NCT00192660 clinicaltrials
    NCT00307502 clinicaltrials
    NCT00362310 clinicaltrials
    NCT00411996 clinicaltrials
    NCT00433056 clinicaltrials
    NCT01067690 clinicaltrials
    NCT02300623 clinicaltrials
    NCT02302547 clinicaltrials
    Molport-000-883-804 molport
    1437 drugcentral
    50067593 bindingdb
    517 bindingdb
    The data in this table is sourced from UniChem at EBI.