PubChemLite - Schembl8376120 (C28H22N4O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)SSC3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4)C(=O)N)C(=O)N

InChI

InChI=1S/C28H22N4O4S2/c29-25(33)21-15-19(31-27(35)17-7-3-1-4-8-17)11-13-23(21)37-38-24-14-12-20(16-22(24)26(30)34)32-28(36)18-9-5-2-6-10-18/h1-16H,(H2,29,33)(H2,30,34)(H,31,35)(H,32,36)

InChIKey

WFXHYSUEGFLZLG-UHFFFAOYSA-N

Compound name

5-benzamido-2-[(4-benzamido-2-carbamoylphenyl)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]+	543.11558	223.5
[M+Na]+	565.09752	225.0
[M-H]-	541.10102	232.6
[M+NH4]+	560.14212	225.7
[M+K]+	581.07146	217.6
[M+H-H2O]+	525.10556	212.4
[M+HCOO]-	587.10650	234.8
[M+CH3COO]-	601.12215	254.6
[M+Na-2H]-	563.08297	222.9
[M]+	542.10775	222.3
[M]-	542.10885	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.11558

223.5

[M+Na]+

565.09752

225.0

[M-H]-

541.10102

232.6

[M+NH4]+

560.14212

225.7

[M+K]+

581.07146

217.6

[M+H-H2O]+

525.10556

212.4

[M+HCOO]-

587.10650

234.8

[M+CH3COO]-

601.12215

254.6

[M+Na-2H]-

563.08297

222.9

[M]+

542.10775

222.3

[M]-

542.10885

222.3

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

Schembl8376120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe