PubChemLite - Nsc704782 (C28H22N4O4S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NNC(=O)C4=CC=CC=C4S)S

InChI

InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)

InChIKey

LLSCXYAYBZEUTP-UHFFFAOYSA-N

Compound name

2-sulfanyl-N'-[2-[[2-[[(2-sulfanylbenzoyl)amino]carbamoyl]phenyl]disulfanyl]benzoyl]benzohydrazide

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]+	607.05965	230.6
[M+Na]+	629.04159	231.6
[M-H]-	605.04509	236.6
[M+NH4]+	624.08619	230.7
[M+K]+	645.01553	219.8
[M+H-H2O]+	589.04963	220.6
[M+HCOO]-	651.05057	231.3
[M+CH3COO]-	665.06622	232.4
[M+Na-2H]-	627.02704	235.4
[M]+	606.05182	228.0
[M]-	606.05292	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.05965

230.6

[M+Na]+

629.04159

231.6

[M-H]-

605.04509

236.6

[M+NH4]+

624.08619

230.7

[M+K]+

645.01553

219.8

[M+H-H2O]+

589.04963

220.6

[M+HCOO]-

651.05057

231.3

[M+CH3COO]-

665.06622

232.4

[M+Na-2H]-

627.02704

235.4

[M]+

606.05182

228.0

[M]-

606.05292

228.0

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

Nsc704782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe