PubChemLite - Chembl251996 (C22H22FN5O6S2)

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)OCC(=O)N)F

InChI

InChI=1S/C22H22FN5O6S2/c1-22(2,23)7-8-28-21(31)17(19(30)18(26-28)14-4-3-9-35-14)20-25-13-6-5-12(34-11-16(24)29)10-15(13)36(32,33)27-20/h3-6,9-10,30H,7-8,11H2,1-2H3,(H2,24,29)(H,25,27)

InChIKey

XGVZPQYPGMEYBK-UHFFFAOYSA-N

Compound name

2-[[3-[2-(3-fluoro-3-methylbutyl)-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]+	536.10683	217.8
[M+Na]+	558.08877	226.5
[M-H]-	534.09227	219.3
[M+NH4]+	553.13337	221.3
[M+K]+	574.06271	219.0
[M+H-H2O]+	518.09681	210.0
[M+HCOO]-	580.09775	220.3
[M+CH3COO]-	594.11340	240.3
[M+Na-2H]-	556.07422	218.6
[M]+	535.09900	222.3
[M]-	535.10010	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.10683

217.8

[M+Na]+

558.08877

226.5

[M-H]-

534.09227

219.3

[M+NH4]+

553.13337

221.3

[M+K]+

574.06271

219.0

[M+H-H2O]+

518.09681

210.0

[M+HCOO]-

580.09775

220.3

[M+CH3COO]-

594.11340

240.3

[M+Na-2H]-

556.07422

218.6

[M]+

535.09900

222.3

[M]-

535.10010

222.3

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

Chembl251996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe