PubChemLite - N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-(pyrrolidin-1-ylamino)pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C22H31N7O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C(=O)C(=C(C(=N1)NN2CCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H31N7O6S2/c1-22(2,3)9-12-29-21(31)17(18(30)20(25-29)24-28-10-5-6-11-28)19-23-15-8-7-14(26-36(4,32)33)13-16(15)37(34,35)27-19/h7-8,13,26,30H,5-6,9-12H2,1-4H3,(H,23,27)(H,24,25)

InChIKey

CJWZLVSEAFZZII-UHFFFAOYSA-N

Compound name

N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-(pyrrolidin-1-ylamino)pyridazin-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]+	554.18501	225.1
[M+Na]+	576.16695	231.6
[M-H]-	552.17045	226.4
[M+NH4]+	571.21155	226.7
[M+K]+	592.14089	224.8
[M+H-H2O]+	536.17499	218.6
[M+HCOO]-	598.17593	225.9
[M+CH3COO]-	612.19158	245.7
[M+Na-2H]-	574.15240	229.5
[M]+	553.17718	227.7
[M]-	553.17828	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.18501

225.1

[M+Na]+

576.16695

231.6

[M-H]-

552.17045

226.4

[M+NH4]+

571.21155

226.7

[M+K]+

592.14089

224.8

[M+H-H2O]+

536.17499

218.6

[M+HCOO]-

598.17593

225.9

[M+CH3COO]-

612.19158

245.7

[M+Na-2H]-

574.15240

229.5

[M]+

553.17718

227.7

[M]-

553.17828

227.7

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

N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-(pyrrolidin-1-ylamino)pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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