PubChemLite - 3-quinolinecarboxylic acid, 8-chloro-6-fluoro-1,4-dihydro-7-[4-(4-methoxyphenyl)-1-piperazinyl]-1-[3-(4-morpholinyl)phenyl]-4-oxo- (C31H30ClFN4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2CCN(CC2)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5=CC(=CC=C5)N6CCOCC6)F

InChI

InChI=1S/C31H30ClFN4O5/c1-41-23-7-5-20(6-8-23)34-9-11-36(12-10-34)29-26(33)18-24-28(27(29)32)37(19-25(30(24)38)31(39)40)22-4-2-3-21(17-22)35-13-15-42-16-14-35/h2-8,17-19H,9-16H2,1H3,(H,39,40)

InChIKey

YEORFYIXKAEEMD-UHFFFAOYSA-N

Compound name

8-chloro-6-fluoro-7-[4-(4-methoxyphenyl)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]+	593.19618	245.1
[M+Na]+	615.17812	250.1
[M-H]-	591.18162	252.6
[M+NH4]+	610.22272	240.5
[M+K]+	631.15206	243.1
[M+H-H2O]+	575.18616	227.4
[M+HCOO]-	637.18710	244.0
[M+CH3COO]-	651.20275	247.4
[M+Na-2H]-	613.16357	239.4
[M]+	592.18835	242.3
[M]-	592.18945	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.19618

245.1

[M+Na]+

615.17812

250.1

[M-H]-

591.18162

252.6

[M+NH4]+

610.22272

240.5

[M+K]+

631.15206

243.1

[M+H-H2O]+

575.18616

227.4

[M+HCOO]-

637.18710

244.0

[M+CH3COO]-

651.20275

247.4

[M+Na-2H]-

613.16357

239.4

[M]+

592.18835

242.3

[M]-

592.18945

242.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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