PubChemLite - Chembl125238 (C24H25FN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25FN4O4/c1-2-28-14-18(24(31)32)23(30)17-12-19(25)22(13-21(17)28)29-10-8-27(9-11-29)15-20(26-33)16-6-4-3-5-7-16/h3-7,12-14,33H,2,8-11,15H2,1H3,(H,31,32)/b26-20-

InChIKey

QJHVIZSPACDNEN-QOMWVZHYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyimino-2-phenylethyl]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]+	453.19325	209.3
[M+Na]+	475.17519	214.5
[M-H]-	451.17869	212.6
[M+NH4]+	470.21979	213.1
[M+K]+	491.14913	208.0
[M+H-H2O]+	435.18323	196.0
[M+HCOO]-	497.18417	220.1
[M+CH3COO]-	511.19982	235.1
[M+Na-2H]-	473.16064	208.0
[M]+	452.18542	206.1
[M]-	452.18652	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19325

209.3

[M+Na]+

475.17519

214.5

[M-H]-

451.17869

212.6

[M+NH4]+

470.21979

213.1

[M+K]+

491.14913

208.0

[M+H-H2O]+

435.18323

196.0

[M+HCOO]-

497.18417

220.1

[M+CH3COO]-

511.19982

235.1

[M+Na-2H]-

473.16064

208.0

[M]+

452.18542

206.1

[M]-

452.18652

206.1

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

Chembl125238

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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