PubChemLite - Gsk461364 (C27H28F3N5O2S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)CN5CCN(CC5)C)C(=O)N

InChI

InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1

InChIKey

ZHJGWYRLJUCMRT-QGZVFWFLSA-N

Compound name

5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide

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]+	544.19888	226.4
[M+Na]+	566.18082	233.5
[M-H]-	542.18432	231.7
[M+NH4]+	561.22542	230.6
[M+K]+	582.15476	225.9
[M+H-H2O]+	526.18886	214.2
[M+HCOO]-	588.18980	231.9
[M+CH3COO]-	602.20545	231.6
[M+Na-2H]-	564.16627	219.2
[M]+	543.19105	225.7
[M]-	543.19215	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.19888

226.4

[M+Na]+

566.18082

233.5

[M-H]-

542.18432

231.7

[M+NH4]+

561.22542

230.6

[M+K]+

582.15476

225.9

[M+H-H2O]+

526.18886

214.2

[M+HCOO]-

588.18980

231.9

[M+CH3COO]-

602.20545

231.6

[M+Na-2H]-

564.16627

219.2

[M]+

543.19105

225.7

[M]-

543.19215

225.7

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

Gsk461364

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe