PubChemLite - Gsk256066 (C27H26N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C(C(=CN=C12)C(=O)N)NC3=CC(=CC=C3)OC)S(=O)(=O)C4=CC=CC(=C4)C(=O)N(C)C

InChI

InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)

InChIKey

JFHROPTYMMSOLG-UHFFFAOYSA-N

Compound name

6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-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]+	519.16968	223.1
[M+Na]+	541.15162	228.3
[M-H]-	517.15512	232.9
[M+NH4]+	536.19622	227.9
[M+K]+	557.12556	224.6
[M+H-H2O]+	501.15966	212.0
[M+HCOO]-	563.16060	238.0
[M+CH3COO]-	577.17625	255.3
[M+Na-2H]-	539.13707	224.7
[M]+	518.16185	228.2
[M]-	518.16295	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.16968

223.1

[M+Na]+

541.15162

228.3

[M-H]-

517.15512

232.9

[M+NH4]+

536.19622

227.9

[M+K]+

557.12556

224.6

[M+H-H2O]+

501.15966

212.0

[M+HCOO]-

563.16060

238.0

[M+CH3COO]-

577.17625

255.3

[M+Na-2H]-

539.13707

224.7

[M]+

518.16185

228.2

[M]-

518.16295

228.2

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

Gsk256066

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe