PubChemLite - Chembl475982 (C17H20N4O6S2)

Structural Information

Molecular Formula

SMILES

CN1C2CCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C17H20N4O6S2/c1-21-12-5-3-4-10(12)15(22)14(17(21)23)16-18-11-7-6-9(19-28(2,24)25)8-13(11)29(26,27)20-16/h6-8,10,12,19,22H,3-5H2,1-2H3,(H,18,20)

InChIKey

SMXWPOKKMNAICH-UHFFFAOYSA-N

Compound name

N-[3-(4-hydroxy-1-methyl-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	441.08971	195.6
[M+Na]+	463.07165	204.3
[M-H]-	439.07515	196.7
[M+NH4]+	458.11625	205.7
[M+K]+	479.04559	198.1
[M+H-H2O]+	423.07969	190.7
[M+HCOO]-	485.08063	197.7
[M+CH3COO]-	499.09628	223.0
[M+Na-2H]-	461.05710	199.1
[M]+	440.08188	197.6
[M]-	440.08298	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.08971

195.6

[M+Na]+

463.07165

204.3

[M-H]-

439.07515

196.7

[M+NH4]+

458.11625

205.7

[M+K]+

479.04559

198.1

[M+H-H2O]+

423.07969

190.7

[M+HCOO]-

485.08063

197.7

[M+CH3COO]-

499.09628

223.0

[M+Na-2H]-

461.05710

199.1

[M]+

440.08188

197.6

[M]-

440.08298

197.6

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

Chembl475982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe