PubChemLite - Benzenesulfonamide, n,n'-(methylenebis(4,1-phenyleneiminocarbonyl))bis(4-methyl- (C29H28N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C29H28N4O6S2/c1-20-3-15-26(16-4-20)40(36,37)32-28(34)30-24-11-7-22(8-12-24)19-23-9-13-25(14-10-23)31-29(35)33-41(38,39)27-17-5-21(2)6-18-27/h3-18H,19H2,1-2H3,(H2,30,32,34)(H2,31,33,35)

InChIKey

XVSRGZPKJKLORS-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonyl-3-[4-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea

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]+	593.15228	235.5
[M+Na]+	615.13422	237.3
[M-H]-	591.13772	245.5
[M+NH4]+	610.17882	236.2
[M+K]+	631.10816	231.1
[M+H-H2O]+	575.14226	224.0
[M+HCOO]-	637.14320	247.3
[M+CH3COO]-	651.15885	259.5
[M+Na-2H]-	613.11967	241.2
[M]+	592.14445	237.1
[M]-	592.14555	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.15228

235.5

[M+Na]+

615.13422

237.3

[M-H]-

591.13772

245.5

[M+NH4]+

610.17882

236.2

[M+K]+

631.10816

231.1

[M+H-H2O]+

575.14226

224.0

[M+HCOO]-

637.14320

247.3

[M+CH3COO]-

651.15885

259.5

[M+Na-2H]-

613.11967

241.2

[M]+

592.14445

237.1

[M]-

592.14555

237.1

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

Benzenesulfonamide, n,n'-(methylenebis(4,1-phenyleneiminocarbonyl))bis(4-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe