PubChemLite - Gsk163929b (C36H40ClF2N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C6=CC(=C(C=C6Cl)F)S(=O)(=O)NC)C7=CC(=CC=C7)F

InChI

InChI=1S/C36H40ClF2N5O3S/c1-23-41-32-8-3-4-9-33(32)44(23)28-19-26-10-11-27(20-28)43(26)17-14-36(24-6-5-7-25(38)18-24)12-15-42(16-13-36)35(45)29-21-34(48(46,47)40-2)31(39)22-30(29)37/h3-9,18,21-22,26-28,40H,10-17,19-20H2,1-2H3

InChIKey

AWXQYTLSBPWDMJ-UHFFFAOYSA-N

Compound name

4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide

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]+	696.25813	261.3
[M+Na]+	718.24007	267.0
[M-H]-	694.24357	268.7
[M+NH4]+	713.28467	263.3
[M+K]+	734.21401	258.5
[M+H-H2O]+	678.24811	248.3
[M+HCOO]-	740.24905	257.3
[M+CH3COO]-	754.26470	263.3
[M+Na-2H]-	716.22552	254.1
[M]+	695.25030	262.5
[M]-	695.25140	262.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.25813

261.3

[M+Na]+

718.24007

267.0

[M-H]-

694.24357

268.7

[M+NH4]+

713.28467

263.3

[M+K]+

734.21401

258.5

[M+H-H2O]+

678.24811

248.3

[M+HCOO]-

740.24905

257.3

[M+CH3COO]-

754.26470

263.3

[M+Na-2H]-

716.22552

254.1

[M]+

695.25030

262.5

[M]-

695.25140

262.5

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

Gsk163929b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe