Dataset

Siponimod

This MassBank record with Accession MSBNK-Eawag-EQ01101204 contains the MS2 mass spectrum of Siponimod with the InChIkey KIHYPELVXPAIDH-UHFFFAOYSA-N.

Chemical Info

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-EQ01101204
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:47:10.557430
MetadataModified 2025-02-09T09:47:10.731396
MetadataPublished 2024-06-14
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
72959169 PubChem
HMDB0248844 Human Metabolome Database
CHEMBL3188572 ChEMBL
PD065405 ProbesDrugs
The data in this table is sourced from UniChem at EBI.