PubChemLite - Diba-2 (C30H26N4O8S4)

Structural Information

Molecular Formula

SMILES

CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC(=O)C

InChI

InChI=1S/C30H26N4O8S4/c1-19(35)33-45(39,40)23-15-11-21(12-16-23)31-29(37)25-7-3-5-9-27(25)43-44-28-10-6-4-8-26(28)30(38)32-22-13-17-24(18-14-22)46(41,42)34-20(2)36/h3-18H,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)

InChIKey

OTYIADUBGFZFSV-UHFFFAOYSA-N

Compound name

N-[4-(acetylsulfamoyl)phenyl]-2-[[2-[[4-(acetylsulfamoyl)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]+	699.07063	253.5
[M+Na]+	721.05257	251.3
[M-H]-	697.05607	258.1
[M+NH4]+	716.09717	248.5
[M+K]+	737.02651	242.1
[M+H-H2O]+	681.06061	242.6
[M+HCOO]-	743.06155	252.2
[M+CH3COO]-	757.07720	271.4
[M+Na-2H]-	719.03802	262.9
[M]+	698.06280	252.1
[M]-	698.06390	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.07063

253.5

[M+Na]+

721.05257

251.3

[M-H]-

697.05607

258.1

[M+NH4]+

716.09717

248.5

[M+K]+

737.02651

242.1

[M+H-H2O]+

681.06061

242.6

[M+HCOO]-

743.06155

252.2

[M+CH3COO]-

757.07720

271.4

[M+Na-2H]-

719.03802

262.9

[M]+

698.06280

252.1

[M]-

698.06390

252.1

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

Diba-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe