PubChemLite - Dtxsid201032121 (C26H22N4O6S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)SC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C26H22N4O6S3/c27-38(33,34)19-13-9-17(10-14-19)29-25(31)21-5-1-3-7-23(21)37-24-8-4-2-6-22(24)26(32)30-18-11-15-20(16-12-18)39(28,35)36/h1-16H,(H,29,31)(H,30,32)(H2,27,33,34)(H2,28,35,36)

InChIKey

RSRNROVKTLQUJQ-UHFFFAOYSA-N

Compound name

N-(4-sulfamoylphenyl)-2-[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]sulfanylbenzamide

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]+	583.07738	229.4
[M+Na]+	605.05932	231.7
[M-H]-	581.06282	236.8
[M+NH4]+	600.10392	229.7
[M+K]+	621.03326	222.9
[M+H-H2O]+	565.06736	218.9
[M+HCOO]-	627.06830	235.3
[M+CH3COO]-	641.08395	254.9
[M+Na-2H]-	603.04477	235.9
[M]+	582.06955	227.7
[M]-	582.07065	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.07738

229.4

[M+Na]+

605.05932

231.7

[M-H]-

581.06282

236.8

[M+NH4]+

600.10392

229.7

[M+K]+

621.03326

222.9

[M+H-H2O]+

565.06736

218.9

[M+HCOO]-

627.06830

235.3

[M+CH3COO]-

641.08395

254.9

[M+Na-2H]-

603.04477

235.9

[M]+

582.06955

227.7

[M]-

582.07065

227.7

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

Dtxsid201032121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe