PubChemLite - N-[3-[2-cyclohexyl-5-hydroxy-3-oxo-6-(pyrrolidin-1-ylamino)pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C22H29N7O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)C4CCCCC4)NN5CCCC5)O

InChI

InChI=1S/C22H29N7O6S2/c1-36(32,33)26-14-9-10-16-17(13-14)37(34,35)27-20(23-16)18-19(30)21(24-28-11-5-6-12-28)25-29(22(18)31)15-7-3-2-4-8-15/h9-10,13,15,26,30H,2-8,11-12H2,1H3,(H,23,27)(H,24,25)

InChIKey

XEMVVWRNUVZRTM-UHFFFAOYSA-N

Compound name

N-[3-[2-cyclohexyl-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]+	552.16933	218.0
[M+Na]+	574.15127	223.2
[M-H]-	550.15477	221.3
[M+NH4]+	569.19587	218.9
[M+K]+	590.12521	216.1
[M+H-H2O]+	534.15931	210.3
[M+HCOO]-	596.16025	217.9
[M+CH3COO]-	610.17590	221.6
[M+Na-2H]-	572.13672	221.1
[M]+	551.16150	215.4
[M]-	551.16260	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.16933

218.0

[M+Na]+

574.15127

223.2

[M-H]-

550.15477

221.3

[M+NH4]+

569.19587

218.9

[M+K]+

590.12521

216.1

[M+H-H2O]+

534.15931

210.3

[M+HCOO]-

596.16025

217.9

[M+CH3COO]-

610.17590

221.6

[M+Na-2H]-

572.13672

221.1

[M]+

551.16150

215.4

[M]-

551.16260

215.4

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

N-[3-[2-cyclohexyl-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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