PubChemLite - Ponesimod (C23H25ClN2O4S)

Structural Information

Molecular Formula

SMILES

CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@@H](CO)O)Cl)/S1)C3=CC=CC=C3C

InChI

InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1

InChIKey

LPAUOXUZGSBGDU-ULCCENQXSA-N

Compound name

(5Z)-5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one

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]+	461.12962	209.9
[M+Na]+	483.11156	216.6
[M-H]-	459.11506	217.2
[M+NH4]+	478.15616	219.7
[M+K]+	499.08550	209.0
[M+H-H2O]+	443.11960	202.1
[M+HCOO]-	505.12054	219.5
[M+CH3COO]-	519.13619	230.4
[M+Na-2H]-	481.09701	203.9
[M]+	460.12179	215.3
[M]-	460.12289	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.12962

209.9

[M+Na]+

483.11156

216.6

[M-H]-

459.11506

217.2

[M+NH4]+

478.15616

219.7

[M+K]+

499.08550

209.0

[M+H-H2O]+

443.11960

202.1

[M+HCOO]-

505.12054

219.5

[M+CH3COO]-

519.13619

230.4

[M+Na-2H]-

481.09701

203.9

[M]+

460.12179

215.3

[M]-

460.12289

215.3

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

Ponesimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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