PubChemLite - Siponimod (C29H35F3N2O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O

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)/b33-19+

InChIKey

KIHYPELVXPAIDH-HNSNBQBZSA-N

Compound name

1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.26723	229.9
[M+Na]+	539.24917	230.0
[M-H]-	515.25267	234.5
[M+NH4]+	534.29377	227.1
[M+K]+	555.22311	227.6
[M+H-H2O]+	499.25721	209.8
[M+HCOO]-	561.25815	237.7
[M+CH3COO]-	575.27380	250.0
[M+Na-2H]-	537.23462	222.5
[M]+	516.25940	232.0
[M]-	516.26050	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.26723

229.9

[M+Na]+

539.24917

230.0

[M-H]-

515.25267

234.5

[M+NH4]+

534.29377

227.1

[M+K]+

555.22311

227.6

[M+H-H2O]+

499.25721

209.8

[M+HCOO]-

561.25815

237.7

[M+CH3COO]-

575.27380

250.0

[M+Na-2H]-

537.23462

222.5

[M]+

516.25940

232.0

[M]-

516.26050

232.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Siponimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe