PubChemLite - Schembl6223534 (C28H26N4O6S4)

Structural Information

Molecular Formula

SMILES

CNS(=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

InChI

InChI=1S/C28H26N4O6S4/c1-29-41(35,36)21-15-11-19(12-16-21)31-27(33)23-7-3-5-9-25(23)39-40-26-10-6-4-8-24(26)28(34)32-20-13-17-22(18-14-20)42(37,38)30-2/h3-18,29-30H,1-2H3,(H,31,33)(H,32,34)

InChIKey

IUXDCJUFCMOROV-UHFFFAOYSA-N

Compound name

N-[4-(methylsulfamoyl)phenyl]-2-[[2-[[4-(methylsulfamoyl)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]+	643.08083	242.3
[M+Na]+	665.06277	242.9
[M-H]-	641.06627	247.7
[M+NH4]+	660.10737	240.3
[M+K]+	681.03671	231.6
[M+H-H2O]+	625.07081	231.6
[M+HCOO]-	687.07175	243.0
[M+CH3COO]-	701.08740	263.0
[M+Na-2H]-	663.04822	251.7
[M]+	642.07300	240.3
[M]-	642.07410	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.08083

242.3

[M+Na]+

665.06277

242.9

[M-H]-

641.06627

247.7

[M+NH4]+

660.10737

240.3

[M+K]+

681.03671

231.6

[M+H-H2O]+

625.07081

231.6

[M+HCOO]-

687.07175

243.0

[M+CH3COO]-

701.08740

263.0

[M+Na-2H]-

663.04822

251.7

[M]+

642.07300

240.3

[M]-

642.07410

240.3

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

Schembl6223534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe