PubChemLite - Chembl259781 (C21H24N6O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24N6O6S2/c1-12(2)7-9-27-21(29)17(19(28)18(24-27)13-6-8-22-11-13)20-23-15-5-4-14(25-34(3,30)31)10-16(15)35(32,33)26-20/h4-6,8,10-12,22,25,28H,7,9H2,1-3H3,(H,23,26)

InChIKey

GNZLSIJVMFLROM-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1H-pyrrol-3-yl)pyridazin-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]+	521.12718	215.4
[M+Na]+	543.10912	224.4
[M-H]-	519.11262	216.6
[M+NH4]+	538.15372	218.0
[M+K]+	559.08306	216.3
[M+H-H2O]+	503.11716	209.0
[M+HCOO]-	565.11810	217.4
[M+CH3COO]-	579.13375	236.0
[M+Na-2H]-	541.09457	217.6
[M]+	520.11935	219.4
[M]-	520.12045	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.12718

215.4

[M+Na]+

543.10912

224.4

[M-H]-

519.11262

216.6

[M+NH4]+

538.15372

218.0

[M+K]+

559.08306

216.3

[M+H-H2O]+

503.11716

209.0

[M+HCOO]-

565.11810

217.4

[M+CH3COO]-

579.13375

236.0

[M+Na-2H]-

541.09457

217.6

[M]+

520.11935

219.4

[M]-

520.12045

219.4

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

Chembl259781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe