Schembl22863019 (C29H27N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)NC(=O)C2=CC(=CC(=C2)S(=O)(=O)NC3=CC=CC(=C3)C)C(=O)NC4=CC=CC(=C4)C

InChI

InChI=1S/C29H27N3O4S/c1-19-7-4-10-24(13-19)30-28(33)22-16-23(29(34)31-25-11-5-8-20(2)14-25)18-27(17-22)37(35,36)32-26-12-6-9-21(3)15-26/h4-18,32H,1-3H3,(H,30,33)(H,31,34)

InChIKey

GMXGEZFTPFMWIB-UHFFFAOYSA-N

Compound name

1-N,3-N-bis(3-methylphenyl)-5-[(3-methylphenyl)sulfamoyl]benzene-1,3-dicarboxamide

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]+	514.179516	223.8
[M+Na]+	536.161458	227.9
[M-H]-	512.164964	235.7
[M+NH4]+	531.206063	228.4
[M+K]+	552.135398	221.8
[M+H-H2O]+	496.169500	212.1
[M+HCOO]-	558.170441	240.9
[M+CH3COO]-	572.186091	249.9
[M+Na-2H]-	534.146906	224.9
[M]+	513.17169142	225.4
[M]-	513.17278858	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.179516

223.8

[M+Na]+

536.161458

227.9

[M-H]-

512.164964

235.7

[M+NH4]+

531.206063

228.4

[M+K]+

552.135398

221.8

[M+H-H2O]+

496.169500

212.1

[M+HCOO]-

558.170441

240.9

[M+CH3COO]-

572.186091

249.9

[M+Na-2H]-

534.146906

224.9

[M]+

513.17169142

225.4

[M]-

513.17278858

225.4

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

Schembl22863019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe