Dataset

Siponimod; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01101201 contains the MS2 mass spectrum of Siponimod with the InChIkey KIHYPELVXPAIDH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)
SMILES CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O
InChI Key KIHYPELVXPAIDH-UHFFFAOYSA-N
Molecular Formula C29H35F3N2O3
Exact Mass 516.260 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-EQ01101201
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MetadataPublished 2024-06-14
Related Molecule
  • 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3188572 chembl
    29379349 surechembl
    641700 surechembl
    72959169 pubchem
    9289 gtopdb
    PD065405 probes_and_drugs
    HMDB0248844 hmdb
    Molport-044-193-897 molport
    The data in this table is sourced from UniChem at EBI.