PubChemLite - Eliapixant (C22H21F3N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(S1)C2=CC(=CC(=C2)O[C@@H]3CCOC3)C(=O)N[C@H](C)C4=CN=C(N=C4)C(F)(F)F

InChI

InChI=1S/C22H21F3N4O3S/c1-12-8-26-20(33-12)15-5-14(6-18(7-15)32-17-3-4-31-11-17)19(30)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17H,3-4,11H2,1-2H3,(H,29,30)/t13-,17-/m1/s1

InChIKey

GTQPEQGDLVSFJO-CXAGYDPISA-N

Compound name

3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

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]+	479.13591	207.4
[M+Na]+	501.11785	214.7
[M+NH4]+	496.16245	210.1
[M+K]+	517.09179	212.5
[M-H]-	477.12135	208.2
[M+Na-2H]-	499.10330	211.2
[M]+	478.12808	208.6
[M]-	478.12918	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.13591

207.4

[M+Na]+

501.11785

214.7

[M+NH4]+

496.16245

210.1

[M+K]+

517.09179

212.5

[M-H]-

477.12135

208.2

[M+Na-2H]-

499.10330

211.2

[M]+

478.12808

208.6

[M]-

478.12918

208.6

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

Eliapixant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe