PubChemLite - Chembl353645 (C36H28N6O6S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3)SSC4=CC=CC=C4C(=O)NC5=CC=C(C=C5)S(=O)(=O)NC6=CC=CC=N6

InChI

InChI=1S/C36H28N6O6S4/c43-35(39-25-15-19-27(20-16-25)51(45,46)41-33-13-5-7-23-37-33)29-9-1-3-11-31(29)49-50-32-12-4-2-10-30(32)36(44)40-26-17-21-28(22-18-26)52(47,48)42-34-14-6-8-24-38-34/h1-24H,(H,37,41)(H,38,42)(H,39,43)(H,40,44)

InChIKey

OPSUHHOYADOXSA-UHFFFAOYSA-N

Compound name

N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2-[[2-[[4-(pyridin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide

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]+	769.10262	253.0
[M+Na]+	791.08456	253.6
[M-H]-	767.08806	261.0
[M+NH4]+	786.12916	243.9
[M+K]+	807.05850	242.3
[M+H-H2O]+	751.09260	242.2
[M+HCOO]-	813.09354	253.3
[M+CH3COO]-	827.10919	252.2
[M+Na-2H]-	789.07001	267.4
[M]+	768.09479	249.5
[M]-	768.09589	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.10262

253.0

[M+Na]+

791.08456

253.6

[M-H]-

767.08806

261.0

[M+NH4]+

786.12916

243.9

[M+K]+

807.05850

242.3

[M+H-H2O]+

751.09260

242.2

[M+HCOO]-

813.09354

253.3

[M+CH3COO]-

827.10919

252.2

[M+Na-2H]-

789.07001

267.4

[M]+

768.09479

249.5

[M]-

768.09589

249.5

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

Chembl353645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe