PubChemLite - Chembl377842 (C22H20F3N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NC(=O)C(F)(F)F)O

InChI

InChI=1S/C22H20F3N5O5S/c1-11(2)7-9-30-19-13(4-3-8-26-19)17(31)16(20(30)32)18-28-14-6-5-12(27-21(33)22(23,24)25)10-15(14)36(34,35)29-18/h3-6,8,10-11,31H,7,9H2,1-2H3,(H,27,33)(H,28,29)

InChIKey

KNEKSMVWWZOOIM-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]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]+	524.12098	218.1
[M+Na]+	546.10292	227.5
[M-H]-	522.10642	215.3
[M+NH4]+	541.14752	221.3
[M+K]+	562.07686	220.1
[M+H-H2O]+	506.11096	206.5
[M+HCOO]-	568.11190	220.0
[M+CH3COO]-	582.12755	242.0
[M+Na-2H]-	544.08837	220.7
[M]+	523.11315	218.8
[M]-	523.11425	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.12098

218.1

[M+Na]+

546.10292

227.5

[M-H]-

522.10642

215.3

[M+NH4]+

541.14752

221.3

[M+K]+

562.07686

220.1

[M+H-H2O]+

506.11096

206.5

[M+HCOO]-

568.11190

220.0

[M+CH3COO]-

582.12755

242.0

[M+Na-2H]-

544.08837

220.7

[M]+

523.11315

218.8

[M]-

523.11425

218.8

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

Chembl377842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe