PubChemLite - Chembl77150 (C24H24ClFN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24ClFN4O4/c1-2-29-13-18(24(32)33)23(31)17-11-19(26)22(12-21(17)29)30-9-7-28(8-10-30)14-20(27-34)15-3-5-16(25)6-4-15/h3-6,11-13,34H,2,7-10,14H2,1H3,(H,32,33)/b27-20+

InChIKey

ARBOBZYVDUKBRB-NHFJDJAPSA-N

Compound name

7-[4-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-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]+	487.15428	214.2
[M+Na]+	509.13622	221.1
[M-H]-	485.13972	217.8
[M+NH4]+	504.18082	218.0
[M+K]+	525.11016	213.6
[M+H-H2O]+	469.14426	201.8
[M+HCOO]-	531.14520	220.7
[M+CH3COO]-	545.16085	239.8
[M+Na-2H]-	507.12167	212.0
[M]+	486.14645	214.0
[M]-	486.14755	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.15428

214.2

[M+Na]+

509.13622

221.1

[M-H]-

485.13972

217.8

[M+NH4]+

504.18082

218.0

[M+K]+

525.11016

213.6

[M+H-H2O]+

469.14426

201.8

[M+HCOO]-

531.14520

220.7

[M+CH3COO]-

545.16085

239.8

[M+Na-2H]-

507.12167

212.0

[M]+

486.14645

214.0

[M]-

486.14755

214.0

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

Chembl77150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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