PubChemLite - Gsk2193874 (C37H38BrF3N4O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2CCN(CC2)CC3=C(C4=C(C=C(C=C4)Br)N=C3C5=CC(=CC=C5)C(F)(F)F)C(=O)NC6(CC6)C7=CC=CC=C7

InChI

InChI=1S/C37H38BrF3N4O/c38-28-12-13-30-32(23-28)42-34(25-8-7-11-27(22-25)37(39,40)41)31(24-44-20-14-29(15-21-44)45-18-5-2-6-19-45)33(30)35(46)43-36(16-17-36)26-9-3-1-4-10-26/h1,3-4,7-13,22-23,29H,2,5-6,14-21,24H2,(H,43,46)

InChIKey

UIVOZBSCHXCGPS-UHFFFAOYSA-N

Compound name

7-bromo-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-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]+	691.22542	260.9
[M+Na]+	713.20736	264.8
[M-H]-	689.21086	269.9
[M+NH4]+	708.25196	256.9
[M+K]+	729.18130	251.1
[M+H-H2O]+	673.21540	251.3
[M+HCOO]-	735.21634	262.8
[M+CH3COO]-	749.23199	262.2
[M+Na-2H]-	711.19281	256.6
[M]+	690.21759	268.4
[M]-	690.21869	268.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.22542

260.9

[M+Na]+

713.20736

264.8

[M-H]-

689.21086

269.9

[M+NH4]+

708.25196

256.9

[M+K]+

729.18130

251.1

[M+H-H2O]+

673.21540

251.3

[M+HCOO]-

735.21634

262.8

[M+CH3COO]-

749.23199

262.2

[M+Na-2H]-

711.19281

256.6

[M]+

690.21759

268.4

[M]-

690.21869

268.4

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

Gsk2193874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe