PubChemLite - Chembl252398 (C22H21N5O6S2)

Structural Information

Molecular Formula

SMILES

C1CC(C1)CN2C(=O)C(=C(C(=N2)C3=CC=CS3)O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)OCC(=O)N

InChI

InChI=1S/C22H21N5O6S2/c23-17(28)11-33-13-6-7-14-16(9-13)35(31,32)26-21(24-14)18-20(29)19(15-5-2-8-34-15)25-27(22(18)30)10-12-3-1-4-12/h2,5-9,12,29H,1,3-4,10-11H2,(H2,23,28)(H,24,26)

InChIKey

LDQPEHIXOZRMET-UHFFFAOYSA-N

Compound name

2-[[3-[2-(cyclobutylmethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	516.10058	210.8
[M+Na]+	538.08252	215.4
[M-H]-	514.08602	214.7
[M+NH4]+	533.12712	208.0
[M+K]+	554.05646	212.0
[M+H-H2O]+	498.09056	195.8
[M+HCOO]-	560.09150	213.5
[M+CH3COO]-	574.10715	215.2
[M+Na-2H]-	536.06797	209.0
[M]+	515.09275	221.3
[M]-	515.09385	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.10058

210.8

[M+Na]+

538.08252

215.4

[M-H]-

514.08602

214.7

[M+NH4]+

533.12712

208.0

[M+K]+

554.05646

212.0

[M+H-H2O]+

498.09056

195.8

[M+HCOO]-

560.09150

213.5

[M+CH3COO]-

574.10715

215.2

[M+Na-2H]-

536.06797

209.0

[M]+

515.09275

221.3

[M]-

515.09385

221.3

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

Chembl252398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe