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

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)NN2CCCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

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

InChIKey

WXGGKGQRWAIGJM-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(piperidin-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	219.9
[M+Na]+	576.16695	224.7
[M-H]-	552.17045	219.6
[M+NH4]+	571.21155	218.9
[M+K]+	592.14089	217.3
[M+H-H2O]+	536.17499	211.4
[M+HCOO]-	598.17593	218.7
[M+CH3COO]-	612.19158	247.8
[M+Na-2H]-	574.15240	224.2
[M]+	553.17718	220.1
[M]-	553.17828	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.18501

219.9

[M+Na]+

576.16695

224.7

[M-H]-

552.17045

219.6

[M+NH4]+

571.21155

218.9

[M+K]+

592.14089

217.3

[M+H-H2O]+

536.17499

211.4

[M+HCOO]-

598.17593

218.7

[M+CH3COO]-

612.19158

247.8

[M+Na-2H]-

574.15240

224.2

[M]+

553.17718

220.1

[M]-

553.17828

220.1

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-isopentyl-3-oxo-6-(1-piperidylamino)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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