PubChemLite - Dtxsid701028628 (C16H19N5O9S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=O)NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC

InChI

InChI=1S/C16H19N5O9S2/c1-29-13-7-12(22)18-15(19-13)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(23)30-2/h4-7,17H,8H2,1-3H3,(H3,18,19,20,21,22,24)

InChIKey

GWBUHWOMWQRPGK-UHFFFAOYSA-N

Compound name

methyl 4-(methanesulfonamidomethyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate

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]+	490.06968	204.6
[M+Na]+	512.05162	208.4
[M-H]-	488.05512	206.4
[M+NH4]+	507.09622	206.9
[M+K]+	528.02556	204.2
[M+H-H2O]+	472.05966	195.4
[M+HCOO]-	534.06060	213.6
[M+CH3COO]-	548.07625	235.1
[M+Na-2H]-	510.03707	210.1
[M]+	489.06185	209.7
[M]-	489.06295	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.06968

204.6

[M+Na]+

512.05162

208.4

[M-H]-

488.05512

206.4

[M+NH4]+

507.09622

206.9

[M+K]+

528.02556

204.2

[M+H-H2O]+

472.05966

195.4

[M+HCOO]-

534.06060

213.6

[M+CH3COO]-

548.07625

235.1

[M+Na-2H]-

510.03707

210.1

[M]+

489.06185

209.7

[M]-

489.06295

209.7

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

Dtxsid701028628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe