Gsk2636771 (C22H22F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C(F)(F)F)CN2C(=NC3=C(C=C(C=C32)N4CCOCC4)C(=O)O)C

InChI

InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)

InChIKey

XTKLTGBKIDQGQL-UHFFFAOYSA-N

Compound name

2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-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]+	434.168596	204.7
[M+Na]+	456.150538	213.5
[M-H]-	432.154044	207.5
[M+NH4]+	451.195143	211.0
[M+K]+	472.124478	207.6
[M+H-H2O]+	416.158580	192.0
[M+HCOO]-	478.159521	213.4
[M+CH3COO]-	492.175171	227.3
[M+Na-2H]-	454.135986	202.5
[M]+	433.16077142	202.5
[M]-	433.16186858	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.168596

204.7

[M+Na]+

456.150538

213.5

[M-H]-

432.154044

207.5

[M+NH4]+

451.195143

211.0

[M+K]+

472.124478

207.6

[M+H-H2O]+

416.158580

192.0

[M+HCOO]-

478.159521

213.4

[M+CH3COO]-

492.175171

227.3

[M+Na-2H]-

454.135986

202.5

[M]+

433.16077142

202.5

[M]-

433.16186858

202.5

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

Gsk2636771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe