PubChemLite - Chembl80822 (C24H23F2N3O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC(=O)C4=CC=C(C=C4)F)F)C(=O)O

InChI

InChI=1S/C24H23F2N3O4/c1-2-28-13-18(24(32)33)23(31)17-11-19(26)21(12-20(17)28)29-9-7-27(8-10-29)14-22(30)15-3-5-16(25)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3,(H,32,33)

InChIKey

UWSYYHUZDSOUKZ-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-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]+	456.17293	210.2
[M+Na]+	478.15487	217.2
[M-H]-	454.15837	212.5
[M+NH4]+	473.19947	214.3
[M+K]+	494.12881	210.1
[M+H-H2O]+	438.16291	196.2
[M+HCOO]-	500.16385	218.8
[M+CH3COO]-	514.17950	234.3
[M+Na-2H]-	476.14032	206.6
[M]+	455.16510	207.0
[M]-	455.16620	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.17293

210.2

[M+Na]+

478.15487

217.2

[M-H]-

454.15837

212.5

[M+NH4]+

473.19947

214.3

[M+K]+

494.12881

210.1

[M+H-H2O]+

438.16291

196.2

[M+HCOO]-

500.16385

218.8

[M+CH3COO]-

514.17950

234.3

[M+Na-2H]-

476.14032

206.6

[M]+

455.16510

207.0

[M]-

455.16620

207.0

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

Chembl80822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe