PubChemLite - N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (C21H28N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)N2CCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C21H28N6O6S2/c1-13(2)8-11-27-21(29)17(18(28)20(23-27)26-9-4-5-10-26)19-22-15-7-6-14(24-34(3,30)31)12-16(15)35(32,33)25-19/h6-7,12-13,24,28H,4-5,8-11H2,1-3H3,(H,22,25)

InChIKey

QUWPELVBLLLYGL-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-ylpyridazin-4-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]+	525.15848	216.4
[M+Na]+	547.14042	223.9
[M-H]-	523.14392	217.9
[M+NH4]+	542.18502	219.3
[M+K]+	563.11436	216.9
[M+H-H2O]+	507.14846	209.7
[M+HCOO]-	569.14940	217.0
[M+CH3COO]-	583.16505	238.6
[M+Na-2H]-	545.12587	217.2
[M]+	524.15065	219.5
[M]-	524.15175	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.15848

216.4

[M+Na]+

547.14042

223.9

[M-H]-

523.14392

217.9

[M+NH4]+

542.18502

219.3

[M+K]+

563.11436

216.9

[M+H-H2O]+

507.14846

209.7

[M+HCOO]-

569.14940

217.0

[M+CH3COO]-

583.16505

238.6

[M+Na-2H]-

545.12587

217.2

[M]+

524.15065

219.5

[M]-

524.15175

219.5

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

N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe