PubChemLite - 3-quinolinecarboxylic acid, 6-fluoro-1-(2-fluoroethyl)-1,4-dihydro-8-methoxy-7-[4-(2-methoxyphenyl)-1-piperazinyl]-4-oxo- (C24H25F2N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)CCF)F

InChI

InChI=1S/C24H25F2N3O5/c1-33-19-6-4-3-5-18(19)27-9-11-28(12-10-27)21-17(26)13-15-20(23(21)34-2)29(8-7-25)14-16(22(15)30)24(31)32/h3-6,13-14H,7-12H2,1-2H3,(H,31,32)

InChIKey

WVSFWOKJSGAQSE-UHFFFAOYSA-N

Compound name

6-fluoro-1-(2-fluoroethyl)-8-methoxy-7-[4-(2-methoxyphenyl)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]+	474.18352	215.5
[M+Na]+	496.16546	223.1
[M-H]-	472.16896	218.0
[M+NH4]+	491.21006	219.2
[M+K]+	512.13940	216.8
[M+H-H2O]+	456.17350	201.1
[M+HCOO]-	518.17444	224.9
[M+CH3COO]-	532.19009	237.5
[M+Na-2H]-	494.15091	212.2
[M]+	473.17569	215.3
[M]-	473.17679	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18352

215.5

[M+Na]+

496.16546

223.1

[M-H]-

472.16896

218.0

[M+NH4]+

491.21006

219.2

[M+K]+

512.13940

216.8

[M+H-H2O]+

456.17350

201.1

[M+HCOO]-

518.17444

224.9

[M+CH3COO]-

532.19009

237.5

[M+Na-2H]-

494.15091

212.2

[M]+

473.17569

215.3

[M]-

473.17679

215.3

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

3-quinolinecarboxylic acid, 6-fluoro-1-(2-fluoroethyl)-1,4-dihydro-8-methoxy-7-[4-(2-methoxyphenyl)-1-piperazinyl]-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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