PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 6-fluoro-7-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-4-oxo- (C30H29F2N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=CC=C(C=C5)CN6CCOCC6)C(=O)O)F

InChI

InChI=1S/C30H29F2N5O4/c31-21-3-7-22(8-4-21)35-9-11-36(12-10-35)29-26(32)17-24-27(38)25(30(39)40)19-37(28(24)33-29)23-5-1-20(2-6-23)18-34-13-15-41-16-14-34/h1-8,17,19H,9-16,18H2,(H,39,40)

InChIKey

PQMAMAJSGYXLPY-UHFFFAOYSA-N

Compound name

6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-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]+	562.22603	242.1
[M+Na]+	584.20797	246.4
[M-H]-	560.21147	246.9
[M+NH4]+	579.25257	236.2
[M+K]+	600.18191	237.9
[M+H-H2O]+	544.21601	222.7
[M+HCOO]-	606.21695	243.1
[M+CH3COO]-	620.23260	243.5
[M+Na-2H]-	582.19342	236.8
[M]+	561.21820	234.1
[M]-	561.21930	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.22603

242.1

[M+Na]+

584.20797

246.4

[M-H]-

560.21147

246.9

[M+NH4]+

579.25257

236.2

[M+K]+

600.18191

237.9

[M+H-H2O]+

544.21601

222.7

[M+HCOO]-

606.21695

243.1

[M+CH3COO]-

620.23260

243.5

[M+Na-2H]-

582.19342

236.8

[M]+

561.21820

234.1

[M]-

561.21930

234.1

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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