PubChemLite - Chembl76259 (C24H23ClF2N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23ClF2N4O4/c1-2-30-12-17(24(33)34)23(32)16-11-18(26)22(20(27)21(16)30)31-9-7-29(8-10-31)13-19(28-35)14-3-5-15(25)6-4-14/h3-6,11-12,35H,2,7-10,13H2,1H3,(H,33,34)/b28-19+

InChIKey

GFTKQAPIXYLUTN-TURZUDJPSA-N

Compound name

7-[4-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-1-ethyl-6,8-difluoro-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]+	505.14488	218.0
[M+Na]+	527.12682	225.8
[M-H]-	503.13032	220.5
[M+NH4]+	522.17142	221.2
[M+K]+	543.10076	217.9
[M+H-H2O]+	487.13486	204.8
[M+HCOO]-	549.13580	223.3
[M+CH3COO]-	563.15145	243.7
[M+Na-2H]-	525.11227	214.4
[M]+	504.13705	217.3
[M]-	504.13815	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14488

218.0

[M+Na]+

527.12682

225.8

[M-H]-

503.13032

220.5

[M+NH4]+

522.17142

221.2

[M+K]+

543.10076

217.9

[M+H-H2O]+

487.13486

204.8

[M+HCOO]-

549.13580

223.3

[M+CH3COO]-

563.15145

243.7

[M+Na-2H]-

525.11227

214.4

[M]+

504.13705

217.3

[M]-

504.13815

217.3

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

Chembl76259

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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