PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 7-[4-[2-(4-bromophenyl)-2-oxoethyl]-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo- (C23H22BrFN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22BrFN4O4/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

ANBKQQDJONJJJK-UHFFFAOYSA-N

Compound name

7-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-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]+	517.08818	212.8
[M+Na]+	539.07012	221.7
[M-H]-	515.07362	217.5
[M+NH4]+	534.11472	217.5
[M+K]+	555.04406	208.3
[M+H-H2O]+	499.07816	206.9
[M+HCOO]-	561.07910	219.8
[M+CH3COO]-	575.09475	237.8
[M+Na-2H]-	537.05557	211.6
[M]+	516.08035	229.2
[M]-	516.08145	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.08818

212.8

[M+Na]+

539.07012

221.7

[M-H]-

515.07362

217.5

[M+NH4]+

534.11472

217.5

[M+K]+

555.04406

208.3

[M+H-H2O]+

499.07816

206.9

[M+HCOO]-

561.07910

219.8

[M+CH3COO]-

575.09475

237.8

[M+Na-2H]-

537.05557

211.6

[M]+

516.08035

229.2

[M]-

516.08145

229.2

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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