PubChemLite - Chembl435065 (C28H26N8O6S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N=C(N)N)SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)S(=O)(=O)N=C(N)N

InChI

InChI=1S/C28H26N8O6S4/c29-27(30)35-45(39,40)19-13-9-17(10-14-19)33-25(37)21-5-1-3-7-23(21)43-44-24-8-4-2-6-22(24)26(38)34-18-11-15-20(16-12-18)46(41,42)36-28(31)32/h1-16H,(H,33,37)(H,34,38)(H4,29,30,35)(H4,31,32,36)

InChIKey

XSSOFTHFJUQNLV-UHFFFAOYSA-N

Compound name

N-[4-(diaminomethylideneamino)sulfonylphenyl]-2-[[2-[[4-(diaminomethylideneamino)sulfonylphenyl]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]+	699.09308	263.5
[M+Na]+	721.07502	276.0
[M-H]-	697.07852	268.1
[M+NH4]+	716.11962	271.2
[M+K]+	737.04896	268.0
[M+H-H2O]+	681.08306	248.3
[M+HCOO]-	743.08400	271.8
[M+CH3COO]-	757.09965	283.5
[M+Na-2H]-	719.06047	293.5
[M]+	698.08525	317.1
[M]-	698.08635	317.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.09308

263.5

[M+Na]+

721.07502

276.0

[M-H]-

697.07852

268.1

[M+NH4]+

716.11962

271.2

[M+K]+

737.04896

268.0

[M+H-H2O]+

681.08306

248.3

[M+HCOO]-

743.08400

271.8

[M+CH3COO]-

757.09965

283.5

[M+Na-2H]-

719.06047

293.5

[M]+

698.08525

317.1

[M]-

698.08635

317.1

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

Chembl435065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe