PubChemLite - Chembl80717 (C24H25F2N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25F2N5O3/c1-2-30-13-18(24(33)34)23(32)17-11-19(26)22(12-21(17)30)31-9-7-29(8-10-31)14-20(28-27)15-3-5-16(25)6-4-15/h3-6,11-13H,2,7-10,14,27H2,1H3,(H,33,34)/b28-20+

InChIKey

BVMBUPFTTPUAQS-VFCFBJKWSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2Z)-2-(4-fluorophenyl)-2-hydrazinylideneethyl]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]+	470.19982	214.9
[M+Na]+	492.18176	221.0
[M-H]-	468.18526	218.1
[M+NH4]+	487.22636	218.5
[M+K]+	508.15570	213.8
[M+H-H2O]+	452.18980	200.7
[M+HCOO]-	514.19074	226.4
[M+CH3COO]-	528.20639	243.7
[M+Na-2H]-	490.16721	212.3
[M]+	469.19199	210.0
[M]-	469.19309	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.19982

214.9

[M+Na]+

492.18176

221.0

[M-H]-

468.18526

218.1

[M+NH4]+

487.22636

218.5

[M+K]+

508.15570

213.8

[M+H-H2O]+

452.18980

200.7

[M+HCOO]-

514.19074

226.4

[M+CH3COO]-

528.20639

243.7

[M+Na-2H]-

490.16721

212.3

[M]+

469.19199

210.0

[M]-

469.19309

210.0

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

Chembl80717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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