PubChemLite - Chembl399836 (C22H21N5O6S2)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C(=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)11-33-13-5-6-14-16(10-13)35(31,32)26-21(24-14)18-20(29)19(15-2-1-9-34-15)25-27(22(18)30)8-7-12-3-4-12/h1-2,5-6,9-10,12,29H,3-4,7-8,11H2,(H2,23,28)(H,24,26)

InChIKey

RIUJAZICAPKBQH-UHFFFAOYSA-N

Compound name

2-[[3-[2-(2-cyclopropylethyl)-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	210.9
[M+Na]+	538.08252	220.7
[M-H]-	514.08602	216.2
[M+NH4]+	533.12712	210.9
[M+K]+	554.05646	211.7
[M+H-H2O]+	498.09056	204.9
[M+HCOO]-	560.09150	216.6
[M+CH3COO]-	574.10715	216.6
[M+Na-2H]-	536.06797	210.6
[M]+	515.09275	217.7
[M]-	515.09385	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.10058

210.9

[M+Na]+

538.08252

220.7

[M-H]-

514.08602

216.2

[M+NH4]+

533.12712

210.9

[M+K]+

554.05646

211.7

[M+H-H2O]+

498.09056

204.9

[M+HCOO]-

560.09150

216.6

[M+CH3COO]-

574.10715

216.6

[M+Na-2H]-

536.06797

210.6

[M]+

515.09275

217.7

[M]-

515.09385

217.7

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

Chembl399836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe