PubChemLite - Chembl457176 (C23H24N4O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=CS2(=O)=O)C3=C(C(=NN(C3=O)CC4CCCC4)C5=CC=CS5)O

InChI

InChI=1S/C23H24N4O6S3/c1-35(30,31)26-15-8-9-16-19(11-15)36(32,33)13-17(24-16)20-22(28)21(18-7-4-10-34-18)25-27(23(20)29)12-14-5-2-3-6-14/h4,7-11,13-14,24,26,28H,2-3,5-6,12H2,1H3

InChIKey

NSLFPOOHRVKICE-UHFFFAOYSA-N

Compound name

N-[3-[2-(cyclopentylmethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-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]+	549.09308	220.8
[M+Na]+	571.07502	229.5
[M-H]-	547.07852	227.3
[M+NH4]+	566.11962	227.4
[M+K]+	587.04896	221.5
[M+H-H2O]+	531.08306	216.8
[M+HCOO]-	593.08400	222.2
[M+CH3COO]-	607.09965	226.6
[M+Na-2H]-	569.06047	222.6
[M]+	548.08525	223.4
[M]-	548.08635	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.09308

220.8

[M+Na]+

571.07502

229.5

[M-H]-

547.07852

227.3

[M+NH4]+

566.11962

227.4

[M+K]+

587.04896

221.5

[M+H-H2O]+

531.08306

216.8

[M+HCOO]-

593.08400

222.2

[M+CH3COO]-

607.09965

226.6

[M+Na-2H]-

569.06047

222.6

[M]+

548.08525

223.4

[M]-

548.08635

223.4

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

Chembl457176

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe