PubChemLite - Chembl402191 (C22H24N4O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)CS(=O)(=O)C

InChI

InChI=1S/C22H24N4O6S3/c1-13(2)8-9-26-22(28)18(20(27)19(24-26)16-5-4-10-33-16)21-23-15-7-6-14(12-34(3,29)30)11-17(15)35(31,32)25-21/h4-7,10-11,13,27H,8-9,12H2,1-3H3,(H,23,25)

InChIKey

RIXWFJXKXDQNRQ-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(3-methylbutyl)-4-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one

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]+	537.09308	217.3
[M+Na]+	559.07502	226.7
[M-H]-	535.07852	219.5
[M+NH4]+	554.11962	221.6
[M+K]+	575.04896	217.9
[M+H-H2O]+	519.08306	212.0
[M+HCOO]-	581.08400	215.8
[M+CH3COO]-	595.09965	236.2
[M+Na-2H]-	557.06047	218.8
[M]+	536.08525	223.0
[M]-	536.08635	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.09308

217.3

[M+Na]+

559.07502

226.7

[M-H]-

535.07852

219.5

[M+NH4]+

554.11962

221.6

[M+K]+

575.04896

217.9

[M+H-H2O]+

519.08306

212.0

[M+HCOO]-

581.08400

215.8

[M+CH3COO]-

595.09965

236.2

[M+Na-2H]-

557.06047

218.8

[M]+

536.08525

223.0

[M]-

536.08635

223.0

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

Chembl402191

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe