PubChemLite - Chembl258027 (C23H19N5O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CC4=CC=CC=C4)C5=CC=CS5)O

InChI

InChI=1S/C23H19N5O6S3/c1-36(31,32)26-15-9-10-16-18(12-15)37(33,34)27-22(24-16)19-21(29)20(17-8-5-11-35-17)25-28(23(19)30)13-14-6-3-2-4-7-14/h2-12,26,29H,13H2,1H3,(H,24,27)

InChIKey

LWEULLDEVBUDBA-UHFFFAOYSA-N

Compound name

N-[3-(2-benzyl-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]+	558.05702	221.2
[M+Na]+	580.03896	231.3
[M-H]-	556.04246	226.5
[M+NH4]+	575.08356	223.9
[M+K]+	596.01290	221.5
[M+H-H2O]+	540.04700	214.7
[M+HCOO]-	602.04794	222.8
[M+CH3COO]-	616.06359	226.5
[M+Na-2H]-	578.02441	226.8
[M]+	557.04919	224.6
[M]-	557.05029	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.05702

221.2

[M+Na]+

580.03896

231.3

[M-H]-

556.04246

226.5

[M+NH4]+

575.08356

223.9

[M+K]+

596.01290

221.5

[M+H-H2O]+

540.04700

214.7

[M+HCOO]-

602.04794

222.8

[M+CH3COO]-

616.06359

226.5

[M+Na-2H]-

578.02441

226.8

[M]+

557.04919

224.6

[M]-

557.05029

224.6

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

Chembl258027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe