PubChemLite - Chembl262065 (C23H29N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)CC2=CCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C23H29N5O6S2/c1-14(2)10-11-28-23(30)20(21(29)18(25-28)12-15-6-4-5-7-15)22-24-17-9-8-16(26-35(3,31)32)13-19(17)36(33,34)27-22/h6,8-9,13-14,26,29H,4-5,7,10-12H2,1-3H3,(H,24,27)

InChIKey

ZYVFNRJFFHIOAQ-UHFFFAOYSA-N

Compound name

N-[3-[6-(cyclopenten-1-ylmethyl)-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]+	536.16322	220.2
[M+Na]+	558.14516	227.6
[M-H]-	534.14866	222.9
[M+NH4]+	553.18976	224.0
[M+K]+	574.11910	220.5
[M+H-H2O]+	518.15320	213.2
[M+HCOO]-	580.15414	222.7
[M+CH3COO]-	594.16979	241.0
[M+Na-2H]-	556.13061	221.1
[M]+	535.15539	224.7
[M]-	535.15649	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.16322

220.2

[M+Na]+

558.14516

227.6

[M-H]-

534.14866

222.9

[M+NH4]+

553.18976

224.0

[M+K]+

574.11910

220.5

[M+H-H2O]+

518.15320

213.2

[M+HCOO]-

580.15414

222.7

[M+CH3COO]-

594.16979

241.0

[M+Na-2H]-

556.13061

221.1

[M]+

535.15539

224.7

[M]-

535.15649

224.7

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

Chembl262065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe