PubChemLite - 98064-10-9 (C40H28N6O6S6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4S3)SSC5=CC=CC=C5C(=O)NC6=CC=C(C=C6)S(=O)(=O)NC7=NC8=CC=CC=C8S7

InChI

InChI=1S/C40H28N6O6S6/c47-37(41-25-17-21-27(22-18-25)57(49,50)45-39-43-31-11-3-7-15-35(31)53-39)29-9-1-5-13-33(29)55-56-34-14-6-2-10-30(34)38(48)42-26-19-23-28(24-20-26)58(51,52)46-40-44-32-12-4-8-16-36(32)54-40/h1-24H,(H,41,47)(H,42,48)(H,43,45)(H,44,46)

InChIKey

JIVHLQUIABJFIM-UHFFFAOYSA-N

Compound name

N-[4-(1,3-benzothiazol-2-ylsulfamoyl)phenyl]-2-[[2-[[4-(1,3-benzothiazol-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]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]+	881.04678	271.8
[M+Na]+	903.02872	276.4
[M-H]-	879.03222	278.3
[M+NH4]+	898.07332	265.9
[M+K]+	919.00266	265.1
[M+H-H2O]+	863.03676	269.4
[M+HCOO]-	925.03770	267.1
[M+CH3COO]-	939.05335	270.0
[M+Na-2H]-	901.01417	291.9
[M]+	880.03895	268.5
[M]-	880.04005	268.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.04678

271.8

[M+Na]+

903.02872

276.4

[M-H]-

879.03222

278.3

[M+NH4]+

898.07332

265.9

[M+K]+

919.00266

265.1

[M+H-H2O]+

863.03676

269.4

[M+HCOO]-

925.03770

267.1

[M+CH3COO]-

939.05335

270.0

[M+Na-2H]-

901.01417

291.9

[M]+

880.03895

268.5

[M]-

880.04005

268.5

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

98064-10-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe