PubChemLite - Chembl513932 (C25H22N4O6S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(S1)C2=NN(C(=O)C(=C2O)C3=CS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)CC5=CC=CC=C5

InChI

InChI=1S/C25H22N4O6S3/c1-15-8-11-20(36-15)23-24(30)22(25(31)29(27-23)13-16-6-4-3-5-7-16)19-14-38(34,35)21-12-17(28-37(2,32)33)9-10-18(21)26-19/h3-12,14,26,28,30H,13H2,1-2H3

InChIKey

BFSSGMNSJCONFA-UHFFFAOYSA-N

Compound name

N-[3-[2-benzyl-5-hydroxy-6-(5-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-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]+	571.07738	226.4
[M+Na]+	593.05932	236.0
[M-H]-	569.06282	232.6
[M+NH4]+	588.10392	230.0
[M+K]+	609.03326	226.4
[M+H-H2O]+	553.06736	219.7
[M+HCOO]-	615.06830	228.3
[M+CH3COO]-	629.08395	231.7
[M+Na-2H]-	591.04477	230.8
[M]+	570.06955	230.4
[M]-	570.07065	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.07738

226.4

[M+Na]+

593.05932

236.0

[M-H]-

569.06282

232.6

[M+NH4]+

588.10392

230.0

[M+K]+

609.03326

226.4

[M+H-H2O]+

553.06736

219.7

[M+HCOO]-

615.06830

228.3

[M+CH3COO]-

629.08395

231.7

[M+Na-2H]-

591.04477

230.8

[M]+

570.06955

230.4

[M]-

570.07065

230.4

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

Chembl513932

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe