PubChemLite - N-[3-[5-hydroxy-2-isopentyl-3-oxo-6-(pyrrolidin-1-ylamino)pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C21H29N7O6S2)

Structural Information

Molecular Formula

SMILES

CC(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/C21H29N7O6S2/c1-13(2)8-11-28-21(30)17(18(29)20(24-28)23-27-9-4-5-10-27)19-22-15-7-6-14(25-35(3,31)32)12-16(15)36(33,34)26-19/h6-7,12-13,25,29H,4-5,8-11H2,1-3H3,(H,22,26)(H,23,24)

InChIKey

MVHUXLZUMLCGQI-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-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]+	540.16933	217.4
[M+Na]+	562.15127	223.9
[M-H]-	538.15477	218.7
[M+NH4]+	557.19587	219.4
[M+K]+	578.12521	217.0
[M+H-H2O]+	522.15931	210.6
[M+HCOO]-	584.16025	219.0
[M+CH3COO]-	598.17590	244.0
[M+Na-2H]-	560.13672	220.0
[M]+	539.16150	219.9
[M]-	539.16260	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.16933

217.4

[M+Na]+

562.15127

223.9

[M-H]-

538.15477

218.7

[M+NH4]+

557.19587

219.4

[M+K]+

578.12521

217.0

[M+H-H2O]+

522.15931

210.6

[M+HCOO]-

584.16025

219.0

[M+CH3COO]-

598.17590

244.0

[M+Na-2H]-

560.13672

220.0

[M]+

539.16150

219.9

[M]-

539.16260

219.9

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-(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

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