Dataset

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

This MassBank record with Accession MSBNK-Eawag-EQ01101107 contains the MS2 mass spectrum of Alpelisib with the InChIkey STUWGJZDJHPWGZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)
SMILES CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F
InChI Key STUWGJZDJHPWGZ-UHFFFAOYSA-N
Molecular Formula C19H22F3N5O2S
Exact Mass 441.145 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-EQ01101107
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MetadataPublished 2024-06-14
Related Molecule
  • 1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    75163532 PubChem
    SCHEMBL16933192 SureChEMBL
    PD003252 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.