PubChemLite - Chembl260164 (C18H22N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=CC(=C(C1=O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)O

InChI

InChI=1S/C18H22N4O6S2/c1-11(2)6-8-22-9-7-14(23)16(18(22)24)17-19-13-5-4-12(20-29(3,25)26)10-15(13)30(27,28)21-17/h4-5,7,9-11,20,23H,6,8H2,1-3H3,(H,19,21)

InChIKey

HRDHJAFXFAPHPG-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxopyridin-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]+	455.10536	198.6
[M+Na]+	477.08730	206.9
[M-H]-	453.09080	199.1
[M+NH4]+	472.13190	205.1
[M+K]+	493.06124	200.0
[M+H-H2O]+	437.09534	191.5
[M+HCOO]-	499.09628	202.7
[M+CH3COO]-	513.11193	226.4
[M+Na-2H]-	475.07275	202.8
[M]+	454.09753	203.2
[M]-	454.09863	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.10536

198.6

[M+Na]+

477.08730

206.9

[M-H]-

453.09080

199.1

[M+NH4]+

472.13190

205.1

[M+K]+

493.06124

200.0

[M+H-H2O]+

437.09534

191.5

[M+HCOO]-

499.09628

202.7

[M+CH3COO]-

513.11193

226.4

[M+Na-2H]-

475.07275

202.8

[M]+

454.09753

203.2

[M]-

454.09863

203.2

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

Chembl260164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe