PubChemLite - Schembl8376075 (C24H20N6O6S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(N=C1)SSC2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C24H20N6O6S4/c25-39(33,34)17-9-5-15(6-10-17)29-21(31)19-3-1-13-27-23(19)37-38-24-20(4-2-14-28-24)22(32)30-16-7-11-18(12-8-16)40(26,35)36/h1-14H,(H,29,31)(H,30,32)(H2,25,33,34)(H2,26,35,36)

InChIKey

IGXWVVLOWNHVFR-UHFFFAOYSA-N

Compound name

N-(4-sulfamoylphenyl)-2-[[3-[(4-sulfamoylphenyl)carbamoyl]pyridin-2-yl]disulfanyl]pyridine-3-carboxamide

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]+	617.03998	231.1
[M+Na]+	639.02192	233.6
[M-H]-	615.02542	234.5
[M+NH4]+	634.06652	227.5
[M+K]+	654.99586	221.6
[M+H-H2O]+	599.02996	221.5
[M+HCOO]-	661.03090	230.2
[M+CH3COO]-	675.04655	257.2
[M+Na-2H]-	637.00737	240.9
[M]+	616.03215	227.1
[M]-	616.03325	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.03998

231.1

[M+Na]+

639.02192

233.6

[M-H]-

615.02542

234.5

[M+NH4]+

634.06652

227.5

[M+K]+

654.99586

221.6

[M+H-H2O]+

599.02996

221.5

[M+HCOO]-

661.03090

230.2

[M+CH3COO]-

675.04655

257.2

[M+Na-2H]-

637.00737

240.9

[M]+

616.03215

227.1

[M]-

616.03325

227.1

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

Schembl8376075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe