PubChemLite - Chembl257408 (C21H23N5O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CN1C(=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/c1-21(2,3)11-26-20(28)16(18(27)17(23-26)14-6-5-9-33-14)19-22-13-8-7-12(24-34(4,29)30)10-15(13)35(31,32)25-19/h5-10,24,27H,11H2,1-4H3,(H,22,25)

InChIKey

SEEAVMVHPRFALM-UHFFFAOYSA-N

Compound name

N-[3-[2-(2,2-dimethylpropyl)-5-hydroxy-3-oxo-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	220.5
[M+Na]+	560.07027	229.7
[M-H]-	536.07377	222.6
[M+NH4]+	555.11487	224.4
[M+K]+	576.04421	221.0
[M+H-H2O]+	520.07831	215.3
[M+HCOO]-	582.07925	219.5
[M+CH3COO]-	596.09490	237.7
[M+Na-2H]-	558.05572	225.9
[M]+	537.08050	224.8
[M]-	537.08160	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.08833

220.5

[M+Na]+

560.07027

229.7

[M-H]-

536.07377

222.6

[M+NH4]+

555.11487

224.4

[M+K]+

576.04421

221.0

[M+H-H2O]+

520.07831

215.3

[M+HCOO]-

582.07925

219.5

[M+CH3COO]-

596.09490

237.7

[M+Na-2H]-

558.05572

225.9

[M]+

537.08050

224.8

[M]-

537.08160

224.8

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

Chembl257408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe