PubChemLite - Chembl261686 (C21H23N5O6S3)

Structural Information

Molecular Formula

SMILES

CCCC(C)N1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C21H23N5O6S3/c1-4-6-12(2)26-21(28)17(19(27)18(23-26)15-7-5-10-33-15)20-22-14-9-8-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h5,7-12,24,27H,4,6H2,1-3H3,(H,22,25)

InChIKey

UZHDKFPKWCGTQM-UHFFFAOYSA-N

Compound name

N-[3-(5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-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]+	538.08833	215.8
[M+Na]+	560.07027	224.5
[M-H]-	536.07377	217.8
[M+NH4]+	555.11487	219.6
[M+K]+	576.04421	215.7
[M+H-H2O]+	520.07831	210.4
[M+HCOO]-	582.07925	215.2
[M+CH3COO]-	596.09490	238.7
[M+Na-2H]-	558.05572	219.2
[M]+	537.08050	220.4
[M]-	537.08160	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.08833

215.8

[M+Na]+

560.07027

224.5

[M-H]-

536.07377

217.8

[M+NH4]+

555.11487

219.6

[M+K]+

576.04421

215.7

[M+H-H2O]+

520.07831

210.4

[M+HCOO]-

582.07925

215.2

[M+CH3COO]-

596.09490

238.7

[M+Na-2H]-

558.05572

219.2

[M]+

537.08050

220.4

[M]-

537.08160

220.4

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

Chembl261686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe