PubChemLite - 3-quinolinecarboxylic acid, 8-chloro-7-[4-(2-ethylphenyl)-1-piperazinyl]-6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-4-oxo- (C33H34ClFN4O4)

Structural Information

Molecular Formula

SMILES

CCC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6CCOCC6)F

InChI

InChI=1S/C33H34ClFN4O4/c1-2-23-5-3-4-6-28(23)37-11-13-38(14-12-37)31-27(35)19-25-30(29(31)34)39(21-26(32(25)40)33(41)42)24-9-7-22(8-10-24)20-36-15-17-43-18-16-36/h3-10,19,21H,2,11-18,20H2,1H3,(H,41,42)

InChIKey

GQPCOUFUULYZIC-UHFFFAOYSA-N

Compound name

8-chloro-7-[4-(2-ethylphenyl)piperazin-1-yl]-6-fluoro-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]+	605.23258	251.6
[M+Na]+	627.21452	256.0
[M-H]-	603.21802	258.5
[M+NH4]+	622.25912	246.6
[M+K]+	643.18846	247.7
[M+H-H2O]+	587.22256	233.5
[M+HCOO]-	649.22350	249.6
[M+CH3COO]-	663.23915	253.1
[M+Na-2H]-	625.19997	244.5
[M]+	604.22475	248.0
[M]-	604.22585	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.23258

251.6

[M+Na]+

627.21452

256.0

[M-H]-

603.21802

258.5

[M+NH4]+

622.25912

246.6

[M+K]+

643.18846

247.7

[M+H-H2O]+

587.22256

233.5

[M+HCOO]-

649.22350

249.6

[M+CH3COO]-

663.23915

253.1

[M+Na-2H]-

625.19997

244.5

[M]+

604.22475

248.0

[M]-

604.22585

248.0

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-7-[4-(2-ethylphenyl)-1-piperazinyl]-6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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