Dataset

Dasatinib; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01069004 contains the MS2 mass spectrum of Dasatinib with the InChIkey ZBNZXTGUTAYRHI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
SMILES CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
InChI Key ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Molecular Formula C22H26ClN7O2S
Exact Mass 487.156 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01069004
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MetadataPublished 2024-06-14
Related Molecule
  • N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01254 drugbank
    1N1 rcsb_pdb
    CHEMBL1421 chembl
    29381185 surechembl
    8226 surechembl
    3062316 pubchem
    X78UG0A0RN fdasrs
    1N1 - Ideal conformer pdbe
    5678 gtopdb
    PD003446 probes_and_drugs
    RAVPUB CCDC
    273912 brenda
    5015 brenda
    CHEBI:49375 chebi
    HMDB0015384 hmdb
    Molport-003-846-143 molport
    785 drugcentral
    13216 bindingdb
    31089 bindingdb
    The data in this table is sourced from UniChem at EBI.