PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 6-fluoro-7-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dihydro-1-[3-(4-morpholinyl)phenyl]-4-oxo- (C29H27F2N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=CC(=CC=C5)N6CCOCC6)C(=O)O)F

InChI

InChI=1S/C29H27F2N5O4/c30-19-4-6-20(7-5-19)33-8-10-35(11-9-33)28-25(31)17-23-26(37)24(29(38)39)18-36(27(23)32-28)22-3-1-2-21(16-22)34-12-14-40-15-13-34/h1-7,16-18H,8-15H2,(H,38,39)

InChIKey

CHCIMODMCXTWMI-UHFFFAOYSA-N

Compound name

6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-morpholin-4-ylphenyl)-4-oxo-1,8-naphthyridine-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]+	548.21038	238.2
[M+Na]+	570.19232	243.1
[M-H]-	546.19582	243.3
[M+NH4]+	565.23692	232.9
[M+K]+	586.16626	234.7
[M+H-H2O]+	530.20036	219.1
[M+HCOO]-	592.20130	239.6
[M+CH3COO]-	606.21695	240.1
[M+Na-2H]-	568.17777	233.4
[M]+	547.20255	230.0
[M]-	547.20365	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.21038

238.2

[M+Na]+

570.19232

243.1

[M-H]-

546.19582

243.3

[M+NH4]+

565.23692

232.9

[M+K]+

586.16626

234.7

[M+H-H2O]+

530.20036

219.1

[M+HCOO]-

592.20130

239.6

[M+CH3COO]-

606.21695

240.1

[M+Na-2H]-

568.17777

233.4

[M]+

547.20255

230.0

[M]-

547.20365

230.0

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

1,8-naphthyridine-3-carboxylic acid, 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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