PubChemLite - Chembl251989 (C21H20N6O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20N6O6S2/c22-15(28)10-33-12-4-5-13-14(8-12)35(31,32)26-19(24-13)16-18(29)17(20-23-6-7-34-20)25-27(21(16)30)9-11-2-1-3-11/h4-8,11,29H,1-3,9-10H2,(H2,22,28)(H,24,26)

InChIKey

NSAXUGOSWKBZIE-UHFFFAOYSA-N

Compound name

2-[[3-[2-(cyclobutylmethyl)-5-hydroxy-3-oxo-6-(1,3-thiazol-2-yl)pyridazin-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]+	517.09584	210.1
[M+Na]+	539.07778	215.1
[M-H]-	515.08128	213.0
[M+NH4]+	534.12238	206.0
[M+K]+	555.05172	211.5
[M+H-H2O]+	499.08582	195.0
[M+HCOO]-	561.08676	212.0
[M+CH3COO]-	575.10241	214.1
[M+Na-2H]-	537.06323	208.5
[M]+	516.08801	220.6
[M]-	516.08911	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.09584

210.1

[M+Na]+

539.07778

215.1

[M-H]-

515.08128

213.0

[M+NH4]+

534.12238

206.0

[M+K]+

555.05172

211.5

[M+H-H2O]+

499.08582

195.0

[M+HCOO]-

561.08676

212.0

[M+CH3COO]-

575.10241

214.1

[M+Na-2H]-

537.06323

208.5

[M]+

516.08801

220.6

[M]-

516.08911

220.6

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

Chembl251989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe