PubChemLite - Chembl477178 (C22H30N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C(=O)C(=C(C(=N1)N2CCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H30N6O6S2/c1-22(2,3)9-12-28-21(30)17(18(29)20(24-28)27-10-5-6-11-27)19-23-15-8-7-14(25-35(4,31)32)13-16(15)36(33,34)26-19/h7-8,13,25,29H,5-6,9-12H2,1-4H3,(H,23,26)

InChIKey

DHEWIAANKVYIMN-UHFFFAOYSA-N

Compound name

N-[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-pyrrolidin-1-ylpyridazin-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]+	539.17408	224.1
[M+Na]+	561.15602	231.6
[M-H]-	537.15952	225.6
[M+NH4]+	556.20062	226.6
[M+K]+	577.12996	224.7
[M+H-H2O]+	521.16406	217.6
[M+HCOO]-	583.16500	223.9
[M+CH3COO]-	597.18065	240.3
[M+Na-2H]-	559.14147	226.8
[M]+	538.16625	227.3
[M]-	538.16735	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.17408

224.1

[M+Na]+

561.15602

231.6

[M-H]-

537.15952

225.6

[M+NH4]+

556.20062

226.6

[M+K]+

577.12996

224.7

[M+H-H2O]+

521.16406

217.6

[M+HCOO]-

583.16500

223.9

[M+CH3COO]-

597.18065

240.3

[M+Na-2H]-

559.14147

226.8

[M]+

538.16625

227.3

[M]-

538.16735

227.3

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

Chembl477178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe