PubChemLite - Chembl505717 (C26H24N4O6S3)

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)N(C)S(=O)(=O)C)CC5=CC=CC=C5

InChI

InChI=1S/C26H24N4O6S3/c1-16-9-12-21(37-16)24-25(31)23(26(32)30(28-24)14-17-7-5-4-6-8-17)20-15-39(35,36)22-13-18(10-11-19(22)27-20)29(2)38(3,33)34/h4-13,15,27,31H,14H2,1-3H3

InChIKey

XPXJDLSBPZLEIQ-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]-N-methylmethanesulfonamide

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]+	585.09308	230.1
[M+Na]+	607.07502	239.1
[M-H]-	583.07852	237.4
[M+NH4]+	602.11962	233.6
[M+K]+	623.04896	230.8
[M+H-H2O]+	567.08306	223.1
[M+HCOO]-	629.08400	231.9
[M+CH3COO]-	643.09965	235.4
[M+Na-2H]-	605.06047	233.7
[M]+	584.08525	235.5
[M]-	584.08635	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.09308

230.1

[M+Na]+

607.07502

239.1

[M-H]-

583.07852

237.4

[M+NH4]+

602.11962

233.6

[M+K]+

623.04896

230.8

[M+H-H2O]+

567.08306

223.1

[M+HCOO]-

629.08400

231.9

[M+CH3COO]-

643.09965

235.4

[M+Na-2H]-

605.06047

233.7

[M]+

584.08525

235.5

[M]-

584.08635

235.5

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

Chembl505717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe