PubChemLite - Chembl251791 (C21H20N6O6S2)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C(=O)C(=C(C(=N2)C3=CN=CS3)O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)OCC(=O)N

InChI

InChI=1S/C21H20N6O6S2/c22-16(28)9-33-12-3-4-13-15(7-12)35(31,32)26-20(24-13)17-19(29)18(14-8-23-10-34-14)25-27(21(17)30)6-5-11-1-2-11/h3-4,7-8,10-11,29H,1-2,5-6,9H2,(H2,22,28)(H,24,26)

InChIKey

FPKLMOBVIOBRSE-UHFFFAOYSA-N

Compound name

2-[[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-(1,3-thiazol-5-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	213.1
[M+Na]+	539.07778	223.5
[M-H]-	515.08128	217.6
[M+NH4]+	534.12238	211.9
[M+K]+	555.05172	214.0
[M+H-H2O]+	499.08582	207.1
[M+HCOO]-	561.08676	218.1
[M+CH3COO]-	575.10241	218.5
[M+Na-2H]-	537.06323	212.9
[M]+	516.08801	219.9
[M]-	516.08911	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.09584

213.1

[M+Na]+

539.07778

223.5

[M-H]-

515.08128

217.6

[M+NH4]+

534.12238

211.9

[M+K]+

555.05172

214.0

[M+H-H2O]+

499.08582

207.1

[M+HCOO]-

561.08676

218.1

[M+CH3COO]-

575.10241

218.5

[M+Na-2H]-

537.06323

212.9

[M]+

516.08801

219.9

[M]-

516.08911

219.9

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

Chembl251791

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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