PubChemLite - Chembl187722 (C25H22FN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=N2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)F)N

InChI

InChI=1S/C25H22FN5O3/c26-16-4-6-17(7-5-16)31-15-19(25(33)34)24(32)18-13-20(27)22(14-21(18)31)29-9-11-30(12-10-29)23-3-1-2-8-28-23/h1-8,13-15H,9-12,27H2,(H,33,34)

InChIKey

WKFDRUIGWVQKCJ-UHFFFAOYSA-N

Compound name

6-amino-1-(4-fluorophenyl)-4-oxo-7-(4-pyridin-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]+	460.17793	214.1
[M+Na]+	482.15987	221.0
[M-H]-	458.16337	219.1
[M+NH4]+	477.20447	215.6
[M+K]+	498.13381	212.2
[M+H-H2O]+	442.16791	198.9
[M+HCOO]-	504.16885	224.0
[M+CH3COO]-	518.18450	219.3
[M+Na-2H]-	480.14532	213.7
[M]+	459.17010	208.3
[M]-	459.17120	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.17793

214.1

[M+Na]+

482.15987

221.0

[M-H]-

458.16337

219.1

[M+NH4]+

477.20447

215.6

[M+K]+

498.13381

212.2

[M+H-H2O]+

442.16791

198.9

[M+HCOO]-

504.16885

224.0

[M+CH3COO]-

518.18450

219.3

[M+Na-2H]-

480.14532

213.7

[M]+

459.17010

208.3

[M]-

459.17120

208.3

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

Chembl187722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe