PubChemLite - Diba-5 (C26H22N4O6S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)SSC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C26H22N4O6S4/c27-39(33,34)23-13-5-19(6-14-23)29-25(31)17-1-9-21(10-2-17)37-38-22-11-3-18(4-12-22)26(32)30-20-7-15-24(16-8-20)40(28,35)36/h1-16H,(H,29,31)(H,30,32)(H2,27,33,34)(H2,28,35,36)

InChIKey

WDULQGVBCFUHNY-UHFFFAOYSA-N

Compound name

N-(4-sulfamoylphenyl)-4-[[4-[(4-sulfamoylphenyl)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]+	615.04952	235.5
[M+Na]+	637.03146	236.9
[M-H]-	613.03496	240.3
[M+NH4]+	632.07606	234.1
[M+K]+	653.00540	225.3
[M+H-H2O]+	597.03950	225.3
[M+HCOO]-	659.04044	235.7
[M+CH3COO]-	673.05609	257.5
[M+Na-2H]-	635.01691	243.9
[M]+	614.04169	231.4
[M]-	614.04279	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.04952

235.5

[M+Na]+

637.03146

236.9

[M-H]-

613.03496

240.3

[M+NH4]+

632.07606

234.1

[M+K]+

653.00540

225.3

[M+H-H2O]+

597.03950

225.3

[M+HCOO]-

659.04044

235.7

[M+CH3COO]-

673.05609

257.5

[M+Na-2H]-

635.01691

243.9

[M]+

614.04169

231.4

[M]-

614.04279

231.4

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

Diba-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe