PubChemLite - N-[3-[2-(5-cyanopentyl)-5-hydroxy-3-oxo-6-(pyrrolidin-1-ylamino)pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C22H28N8O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCCCCC#N)NN4CCCC4)O

InChI

InChI=1S/C22H28N8O6S2/c1-37(33,34)27-15-8-9-16-17(14-15)38(35,36)28-20(24-16)18-19(31)21(25-29-11-6-7-12-29)26-30(22(18)32)13-5-3-2-4-10-23/h8-9,14,27,31H,2-7,11-13H2,1H3,(H,24,28)(H,25,26)

InChIKey

UGWJCFSOOHTJJL-UHFFFAOYSA-N

Compound name

N-[3-[2-(5-cyanopentyl)-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]+	565.16463	229.0
[M+Na]+	587.14657	236.4
[M-H]-	563.15007	228.3
[M+NH4]+	582.19117	229.1
[M+K]+	603.12051	229.1
[M+H-H2O]+	547.15461	214.8
[M+HCOO]-	609.15555	228.4
[M+CH3COO]-	623.17120	252.0
[M+Na-2H]-	585.13202	230.5
[M]+	564.15680	225.9
[M]-	564.15790	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.16463

229.0

[M+Na]+

587.14657

236.4

[M-H]-

563.15007

228.3

[M+NH4]+

582.19117

229.1

[M+K]+

603.12051

229.1

[M+H-H2O]+

547.15461

214.8

[M+HCOO]-

609.15555

228.4

[M+CH3COO]-

623.17120

252.0

[M+Na-2H]-

585.13202

230.5

[M]+

564.15680

225.9

[M]-

564.15790

225.9

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

N-[3-[2-(5-cyanopentyl)-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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