PubChemLite - Chembl408675 (C22H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H27N5O6S2/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/h6,8-9,12-13,25,28H,4-5,7,10-11H2,1-3H3,(H,23,26)

InChIKey

FJGJJDGWPZTFQM-UHFFFAOYSA-N

Compound name

N-[3-[6-(cyclopenten-1-yl)-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]+	522.14754	216.6
[M+Na]+	544.12948	224.6
[M-H]-	520.13298	219.5
[M+NH4]+	539.17408	221.0
[M+K]+	560.10342	217.6
[M+H-H2O]+	504.13752	209.8
[M+HCOO]-	566.13846	219.4
[M+CH3COO]-	580.15411	238.2
[M+Na-2H]-	542.11493	217.9
[M]+	521.13971	220.9
[M]-	521.14081	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.14754

216.6

[M+Na]+

544.12948

224.6

[M-H]-

520.13298

219.5

[M+NH4]+

539.17408

221.0

[M+K]+

560.10342

217.6

[M+H-H2O]+

504.13752

209.8

[M+HCOO]-

566.13846

219.4

[M+CH3COO]-

580.15411

238.2

[M+Na-2H]-

542.11493

217.9

[M]+

521.13971

220.9

[M]-

521.14081

220.9

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

Chembl408675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe