PubChemLite - N-[3-[5-hydroxy-2-isopentyl-6-(morpholinoamino)-3-oxo-pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C21H29N7O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)NN2CCOCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C21H29N7O7S2/c1-13(2)6-7-28-21(30)17(18(29)20(24-28)23-27-8-10-35-11-9-27)19-22-15-5-4-14(25-36(3,31)32)12-16(15)37(33,34)26-19/h4-5,12-13,25,29H,6-11H2,1-3H3,(H,22,26)(H,23,24)

InChIKey

DXSRGISXRBGSNS-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-6-(morpholin-4-ylamino)-3-oxopyridazin-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]+	556.16428	220.0
[M+Na]+	578.14622	225.2
[M-H]-	554.14972	220.7
[M+NH4]+	573.19082	217.6
[M+K]+	594.12016	219.5
[M+H-H2O]+	538.15426	211.4
[M+HCOO]-	600.15520	218.7
[M+CH3COO]-	614.17085	248.1
[M+Na-2H]-	576.13167	225.0
[M]+	555.15645	221.6
[M]-	555.15755	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.16428

220.0

[M+Na]+

578.14622

225.2

[M-H]-

554.14972

220.7

[M+NH4]+

573.19082

217.6

[M+K]+

594.12016

219.5

[M+H-H2O]+

538.15426

211.4

[M+HCOO]-

600.15520

218.7

[M+CH3COO]-

614.17085

248.1

[M+Na-2H]-

576.13167

225.0

[M]+

555.15645

221.6

[M]-

555.15755

221.6

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-6-(morpholinoamino)-3-oxo-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

Patent stripe