PubChemLite - Chembl254164 (C24H26N4O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)C5CCCS5(=O)=O

InChI

InChI=1S/C24H26N4O6S3/c1-14(2)9-10-28-24(30)20(22(29)21(26-28)17-5-3-11-35-17)23-25-16-8-7-15(13-19(16)37(33,34)27-23)18-6-4-12-36(18,31)32/h3,5,7-8,11,13-14,18,29H,4,6,9-10,12H2,1-2H3,(H,25,27)

InChIKey

DYCUGDBSTQAMOO-UHFFFAOYSA-N

Compound name

4-[7-(1,1-dioxothiolan-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one

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]+	563.10872	219.0
[M+Na]+	585.09066	229.1
[M-H]-	561.09416	224.7
[M+NH4]+	580.13526	226.2
[M+K]+	601.06460	221.4
[M+H-H2O]+	545.09870	215.3
[M+HCOO]-	607.09964	218.6
[M+CH3COO]-	621.11529	225.0
[M+Na-2H]-	583.07611	218.2
[M]+	562.10089	224.0
[M]-	562.10199	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.10872

219.0

[M+Na]+

585.09066

229.1

[M-H]-

561.09416

224.7

[M+NH4]+

580.13526

226.2

[M+K]+

601.06460

221.4

[M+H-H2O]+

545.09870

215.3

[M+HCOO]-

607.09964

218.6

[M+CH3COO]-

621.11529

225.0

[M+Na-2H]-

583.07611

218.2

[M]+

562.10089

224.0

[M]-

562.10199

224.0

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

Chembl254164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe