PubChemLite - 3-quinolinecarboxylic acid, 8-chloro-6-fluoro-7-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-4-oxo- (C31H29ClF2N4O4)

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=C(C=C5)CN6CCOCC6)F

InChI

InChI=1S/C31H29ClF2N4O4/c32-27-28-24(17-26(34)29(27)37-11-9-36(10-12-37)22-7-3-21(33)4-8-22)30(39)25(31(40)41)19-38(28)23-5-1-20(2-6-23)18-35-13-15-42-16-14-35/h1-8,17,19H,9-16,18H2,(H,40,41)

InChIKey

BECPRDSBHHKDON-UHFFFAOYSA-N

Compound name

8-chloro-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-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]+	595.19178	247.0
[M+Na]+	617.17372	252.4
[M-H]-	593.17722	253.0
[M+NH4]+	612.21832	242.4
[M+K]+	633.14766	243.9
[M+H-H2O]+	577.18176	228.3
[M+HCOO]-	639.18270	244.7
[M+CH3COO]-	653.19835	248.8
[M+Na-2H]-	615.15917	240.2
[M]+	594.18395	242.0
[M]-	594.18505	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.19178

247.0

[M+Na]+

617.17372

252.4

[M-H]-

593.17722

253.0

[M+NH4]+

612.21832

242.4

[M+K]+

633.14766

243.9

[M+H-H2O]+

577.18176

228.3

[M+HCOO]-

639.18270

244.7

[M+CH3COO]-

653.19835

248.8

[M+Na-2H]-

615.15917

240.2

[M]+

594.18395

242.0

[M]-

594.18505

242.0

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-[4-(4-morpholinylmethyl)phenyl]-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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