PubChemLite - 4-[[4-oxo-4-(4-sulfamoylanilino)butyl]diselanyl]-n-(4-sulfamoylphenyl)butanamide (C20H26N4O6S2Se2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)CCC[Se][Se]CCCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)S(=O)(=O)N

InChI

InChI=1S/C20H26N4O6S2Se2/c21-31(27,28)17-9-5-15(6-10-17)23-19(25)3-1-13-33-34-14-2-4-20(26)24-16-7-11-18(12-8-16)32(22,29)30/h5-12H,1-4,13-14H2,(H,23,25)(H,24,26)(H2,21,27,28)(H2,22,29,30)

InChIKey

BUVRQMJZDOBMQD-UHFFFAOYSA-N

Compound name

4-[[4-oxo-4-(4-sulfamoylanilino)butyl]diselanyl]-N-(4-sulfamoylphenyl)butanamide

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]+	642.96968	237.6
[M+Na]+	664.95162	236.9
[M-H]-	640.95512	239.0
[M+NH4]+	659.99622	240.0
[M+K]+	680.92556	230.0
[M+H-H2O]+	624.95966	226.2
[M+HCOO]-	686.96060	246.2
[M+CH3COO]-	700.97625	249.3
[M+Na-2H]-	662.93707	237.5
[M]+	641.96185	238.9
[M]-	641.96295	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.96968

237.6

[M+Na]+

664.95162

236.9

[M-H]-

640.95512

239.0

[M+NH4]+

659.99622

240.0

[M+K]+

680.92556

230.0

[M+H-H2O]+

624.95966

226.2

[M+HCOO]-

686.96060

246.2

[M+CH3COO]-

700.97625

249.3

[M+Na-2H]-

662.93707

237.5

[M]+

641.96185

238.9

[M]-

641.96295

238.9

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

4-[[4-oxo-4-(4-sulfamoylanilino)butyl]diselanyl]-n-(4-sulfamoylphenyl)butanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe