PubChemLite - 1-ethyl-6-fluoro-4-oxo-7-[4-[2-oxo-2-(p-tolyl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid (C25H26FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26FN3O4/c1-3-28-14-19(25(32)33)24(31)18-12-20(26)22(13-21(18)28)29-10-8-27(9-11-29)15-23(30)17-6-4-16(2)5-7-17/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,32,33)

InChIKey

FVGFRILDGIPUNN-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[2-(4-methylphenyl)-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]+	452.19801	211.0
[M+Na]+	474.17995	217.5
[M-H]-	450.18345	214.5
[M+NH4]+	469.22455	215.4
[M+K]+	490.15389	210.7
[M+H-H2O]+	434.18799	197.9
[M+HCOO]-	496.18893	220.4
[M+CH3COO]-	510.20458	234.6
[M+Na-2H]-	472.16540	207.6
[M]+	451.19018	209.2
[M]-	451.19128	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.19801

211.0

[M+Na]+

474.17995

217.5

[M-H]-

450.18345

214.5

[M+NH4]+

469.22455

215.4

[M+K]+

490.15389

210.7

[M+H-H2O]+

434.18799

197.9

[M+HCOO]-

496.18893

220.4

[M+CH3COO]-

510.20458

234.6

[M+Na-2H]-

472.16540

207.6

[M]+

451.19018

209.2

[M]-

451.19128

209.2

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

1-ethyl-6-fluoro-4-oxo-7-[4-[2-oxo-2-(p-tolyl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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