PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 1-ethyl-6-fluoro-7-[4-[2-(4-fluorophenyl)-2-oxoethyl]-1-piperazinyl]-1,4-dihydro-4-oxo- (C23H22F2N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCN(CC3)CC(=O)C4=CC=C(C=C4)F)F)C(=O)O

InChI

InChI=1S/C23H22F2N4O4/c1-2-28-12-17(23(32)33)20(31)16-11-18(25)22(26-21(16)28)29-9-7-27(8-10-29)13-19(30)14-3-5-15(24)6-4-14/h3-6,11-12H,2,7-10,13H2,1H3,(H,32,33)

InChIKey

MWJUJVBKZKFXKB-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-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]+	457.16820	210.8
[M+Na]+	479.15014	218.3
[M-H]-	455.15364	212.0
[M+NH4]+	474.19474	213.5
[M+K]+	495.12408	210.8
[M+H-H2O]+	439.15818	196.4
[M+HCOO]-	501.15912	218.4
[M+CH3COO]-	515.17477	234.2
[M+Na-2H]-	477.13559	207.8
[M]+	456.16037	207.8
[M]-	456.16147	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.16820

210.8

[M+Na]+

479.15014

218.3

[M-H]-

455.15364

212.0

[M+NH4]+

474.19474

213.5

[M+K]+

495.12408

210.8

[M+H-H2O]+

439.15818

196.4

[M+HCOO]-

501.15912

218.4

[M+CH3COO]-

515.17477

234.2

[M+Na-2H]-

477.13559

207.8

[M]+

456.16037

207.8

[M]-

456.16147

207.8

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, 1-ethyl-6-fluoro-7-[4-[2-(4-fluorophenyl)-2-oxoethyl]-1-piperazinyl]-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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