PubChemLite - Cenerimod (C25H31N3O5)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OC[C@H](CO)O

InChI

InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1

InChIKey

KJKKMMMRWISKRF-FQEVSTJZSA-N

Compound name

(2S)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol

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]+	454.23366	211.9
[M+Na]+	476.21560	223.6
[M+NH4]+	471.26020	216.0
[M+K]+	492.18954	222.3
[M-H]-	452.21910	216.8
[M+Na-2H]-	474.20105	216.4
[M]+	453.22583	214.8
[M]-	453.22693	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.23366

211.9

[M+Na]+

476.21560

223.6

[M+NH4]+

471.26020

216.0

[M+K]+

492.18954

222.3

[M-H]-

452.21910

216.8

[M+Na-2H]-

474.20105

216.4

[M]+

453.22583

214.8

[M]-

453.22693

214.8

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

Cenerimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe