888225-61-4 (C15H17N5O9S2)

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)O

InChI

InChI=1S/C15H17N5O9S2/c1-29-12-6-11(21)17-14(18-12)19-15(24)20-31(27,28)10-5-8(7-16-30(2,25)26)3-4-9(10)13(22)23/h3-6,16H,7H2,1-2H3,(H,22,23)(H3,17,18,19,20,21,24)

InChIKey

LURHESCBQWKARR-UHFFFAOYSA-N

Compound name

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

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]+	476.054056	199.8
[M+Na]+	498.035998	203.5
[M-H]-	474.039504	200.3
[M+NH4]+	493.080603	201.8
[M+K]+	514.009938	198.7
[M+H-H2O]+	458.044040	191.0
[M+HCOO]-	520.044981	207.7
[M+CH3COO]-	534.060631	231.1
[M+Na-2H]-	496.021446	205.4
[M]+	475.04623142	203.0
[M]-	475.04732858	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.054056

199.8

[M+Na]+

498.035998

203.5

[M-H]-

474.039504

200.3

[M+NH4]+

493.080603

201.8

[M+K]+

514.009938

198.7

[M+H-H2O]+

458.044040

191.0

[M+HCOO]-

520.044981

207.7

[M+CH3COO]-

534.060631

231.1

[M+Na-2H]-

496.021446

205.4

[M]+

475.04623142

203.0

[M]-

475.04732858

203.0

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

888225-61-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe