PubChemLite - Chembl409672 (C22H29N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2CCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H29N5O6S2/c1-13(2)10-11-27-22(29)18(20(28)19(24-27)14-6-4-5-7-14)21-23-16-9-8-15(25-34(3,30)31)12-17(16)35(32,33)26-21/h8-9,12-14,25,28H,4-7,10-11H2,1-3H3,(H,23,26)

InChIKey

BCYSEISPSXCDAH-UHFFFAOYSA-N

Compound name

N-[3-[6-cyclopentyl-5-hydroxy-2-(3-methylbutyl)-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]+	524.16322	216.7
[M+Na]+	546.14516	223.7
[M-H]-	522.14866	219.1
[M+NH4]+	541.18976	221.0
[M+K]+	562.11910	216.9
[M+H-H2O]+	506.15320	210.1
[M+HCOO]-	568.15414	218.2
[M+CH3COO]-	582.16979	238.7
[M+Na-2H]-	544.13061	217.3
[M]+	523.15539	219.8
[M]-	523.15649	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.16322

216.7

[M+Na]+

546.14516

223.7

[M-H]-

522.14866

219.1

[M+NH4]+

541.18976

221.0

[M+K]+

562.11910

216.9

[M+H-H2O]+

506.15320

210.1

[M+HCOO]-

568.15414

218.2

[M+CH3COO]-

582.16979

238.7

[M+Na-2H]-

544.13061

217.3

[M]+

523.15539

219.8

[M]-

523.15649

219.8

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

Chembl409672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe