PubChemLite - Chembl103925 (C20H19F3N6O4)

Structural Information

Molecular Formula

SMILES

CNN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=NC=CC=N4)F)C(=O)O

InChI

InChI=1S/C20H19F3N6O4/c1-24-29-10-12(18(31)32)16(30)11-9-13(21)15(17(14(11)29)33-19(22)23)27-5-7-28(8-6-27)20-25-3-2-4-26-20/h2-4,9-10,19,24H,5-8H2,1H3,(H,31,32)

InChIKey

LKZQJBNSJPYCGL-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-1-(methylamino)-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

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]+	465.14928	209.5
[M+Na]+	487.13122	217.2
[M-H]-	463.13472	208.6
[M+NH4]+	482.17582	210.3
[M+K]+	503.10516	210.0
[M+H-H2O]+	447.13926	194.0
[M+HCOO]-	509.14020	216.5
[M+CH3COO]-	523.15585	236.8
[M+Na-2H]-	485.11667	208.5
[M]+	464.14145	205.3
[M]-	464.14255	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.14928

209.5

[M+Na]+

487.13122

217.2

[M-H]-

463.13472

208.6

[M+NH4]+

482.17582

210.3

[M+K]+

503.10516

210.0

[M+H-H2O]+

447.13926

194.0

[M+HCOO]-

509.14020

216.5

[M+CH3COO]-

523.15585

236.8

[M+Na-2H]-

485.11667

208.5

[M]+

464.14145

205.3

[M]-

464.14255

205.3

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

Chembl103925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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