PubChemLite - Chembl410914 (C20H24N4O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24N4O7S2/c1-11(2)7-8-24-10-14(12(3)25)18(26)17(20(24)27)19-21-15-6-5-13(22-32(4,28)29)9-16(15)33(30,31)23-19/h5-6,9-11,22,26H,7-8H2,1-4H3,(H,21,23)

InChIKey

WZEIXUXHLZJYQJ-UHFFFAOYSA-N

Compound name

N-[3-[5-acetyl-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]+	497.11592	207.0
[M+Na]+	519.09786	214.3
[M-H]-	495.10136	207.3
[M+NH4]+	514.14246	211.5
[M+K]+	535.07180	208.2
[M+H-H2O]+	479.10590	200.0
[M+HCOO]-	541.10684	209.5
[M+CH3COO]-	555.12249	236.1
[M+Na-2H]-	517.08331	209.8
[M]+	496.10809	212.8
[M]-	496.10919	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.11592

207.0

[M+Na]+

519.09786

214.3

[M-H]-

495.10136

207.3

[M+NH4]+

514.14246

211.5

[M+K]+

535.07180

208.2

[M+H-H2O]+

479.10590

200.0

[M+HCOO]-

541.10684

209.5

[M+CH3COO]-

555.12249

236.1

[M+Na-2H]-

517.08331

209.8

[M]+

496.10809

212.8

[M]-

496.10919

212.8

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

Chembl410914

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe