PubChemLite - 3-quinolinecarboxylic acid, 8-chloro-6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-4-oxo-7-(4-phenyl-1-piperazinyl)- (C31H30ClFN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=C2)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6CCOCC6)F

InChI

InChI=1S/C31H30ClFN4O4/c32-27-28-24(18-26(33)29(27)36-12-10-35(11-13-36)22-4-2-1-3-5-22)30(38)25(31(39)40)20-37(28)23-8-6-21(7-9-23)19-34-14-16-41-17-15-34/h1-9,18,20H,10-17,19H2,(H,39,40)

InChIKey

SCALHDYCUYYWPL-UHFFFAOYSA-N

Compound name

8-chloro-6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-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]+	577.20128	242.0
[M+Na]+	599.18322	246.5
[M-H]-	575.18672	248.9
[M+NH4]+	594.22782	237.9
[M+K]+	615.15716	238.3
[M+H-H2O]+	559.19126	224.1
[M+HCOO]-	621.19220	240.8
[M+CH3COO]-	635.20785	244.1
[M+Na-2H]-	597.16867	236.7
[M]+	576.19345	237.4
[M]-	576.19455	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.20128

242.0

[M+Na]+

599.18322

246.5

[M-H]-

575.18672

248.9

[M+NH4]+

594.22782

237.9

[M+K]+

615.15716

238.3

[M+H-H2O]+

559.19126

224.1

[M+HCOO]-

621.19220

240.8

[M+CH3COO]-

635.20785

244.1

[M+Na-2H]-

597.16867

236.7

[M]+

576.19345

237.4

[M]-

576.19455

237.4

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-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-4-oxo-7-(4-phenyl-1-piperazinyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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