PubChemLite - 3-quinolinecarboxylic acid, 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dihydro-1-[3-(4-morpholinyl)phenyl]-4-oxo- (C30H27ClF2N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5=CC(=CC=C5)N6CCOCC6)F

InChI

InChI=1S/C30H27ClF2N4O4/c31-26-27-23(17-25(33)28(26)36-10-8-34(9-11-36)20-6-4-19(32)5-7-20)29(38)24(30(39)40)18-37(27)22-3-1-2-21(16-22)35-12-14-41-15-13-35/h1-7,16-18H,8-15H2,(H,39,40)

InChIKey

YLHWJPLIXSUDNX-UHFFFAOYSA-N

Compound name

8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-morpholin-4-ylphenyl)-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]+	581.17618	243.0
[M+Na]+	603.15812	249.0
[M-H]-	579.16162	249.3
[M+NH4]+	598.20272	239.1
[M+K]+	619.13206	240.5
[M+H-H2O]+	563.16616	224.6
[M+HCOO]-	625.16710	241.1
[M+CH3COO]-	639.18275	245.3
[M+Na-2H]-	601.14357	236.8
[M]+	580.16835	237.8
[M]-	580.16945	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.17618

243.0

[M+Na]+

603.15812

249.0

[M-H]-

579.16162

249.3

[M+NH4]+

598.20272

239.1

[M+K]+

619.13206

240.5

[M+H-H2O]+

563.16616

224.6

[M+HCOO]-

625.16710

241.1

[M+CH3COO]-

639.18275

245.3

[M+Na-2H]-

601.14357

236.8

[M]+

580.16835

237.8

[M]-

580.16945

237.8

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

3-quinolinecarboxylic acid, 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dihydro-1-[3-(4-morpholinyl)phenyl]-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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