PubChemLite - Chembl455908 (C24H20N4O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=CS2(=O)=O)C3=C(C(=NN(C3=O)CC4=CC=CC=C4)C5=CC=CS5)O

InChI

InChI=1S/C24H20N4O6S3/c1-36(31,32)27-16-9-10-17-20(12-16)37(33,34)14-18(25-17)21-23(29)22(19-8-5-11-35-19)26-28(24(21)30)13-15-6-3-2-4-7-15/h2-12,14,25,27,29H,13H2,1H3

InChIKey

IOYMXYMOOHVICG-UHFFFAOYSA-N

Compound name

N-[3-(2-benzyl-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]+	557.06178	222.5
[M+Na]+	579.04372	232.1
[M-H]-	555.04722	228.7
[M+NH4]+	574.08832	226.5
[M+K]+	595.01766	222.5
[M+H-H2O]+	539.05176	215.9
[M+HCOO]-	601.05270	224.9
[M+CH3COO]-	615.06835	228.0
[M+Na-2H]-	577.02917	227.8
[M]+	556.05395	225.9
[M]-	556.05505	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.06178

222.5

[M+Na]+

579.04372

232.1

[M-H]-

555.04722

228.7

[M+NH4]+

574.08832

226.5

[M+K]+

595.01766

222.5

[M+H-H2O]+

539.05176

215.9

[M+HCOO]-

601.05270

224.9

[M+CH3COO]-

615.06835

228.0

[M+Na-2H]-

577.02917

227.8

[M]+

556.05395

225.9

[M]-

556.05505

225.9

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

Chembl455908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe