PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 7-[4-[(2e)-2-(4-bromophenyl)-2-(hydroxyimino)ethyl]-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo- (C23H23BrFN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23BrFN5O4/c1-2-29-12-17(23(32)33)20(31)16-11-18(25)22(26-21(16)29)30-9-7-28(8-10-30)13-19(27-34)14-3-5-15(24)6-4-14/h3-6,11-12,34H,2,7-10,13H2,1H3,(H,32,33)/b27-19-

InChIKey

NBKGZXUUEZKFFH-DIBXZPPDSA-N

Compound name

7-[4-[(2E)-2-(4-bromophenyl)-2-hydroxyiminoethyl]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]+	532.09902	215.0
[M+Na]+	554.08096	223.0
[M-H]-	530.08446	219.7
[M+NH4]+	549.12556	218.9
[M+K]+	570.05490	209.6
[M+H-H2O]+	514.08900	208.7
[M+HCOO]-	576.08994	223.0
[M+CH3COO]-	590.10559	242.2
[M+Na-2H]-	552.06641	214.8
[M]+	531.09119	230.8
[M]-	531.09229	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.09902

215.0

[M+Na]+

554.08096

223.0

[M-H]-

530.08446

219.7

[M+NH4]+

549.12556

218.9

[M+K]+

570.05490

209.6

[M+H-H2O]+

514.08900

208.7

[M+HCOO]-

576.08994

223.0

[M+CH3COO]-

590.10559

242.2

[M+Na-2H]-

552.06641

214.8

[M]+

531.09119

230.8

[M]-

531.09229

230.8

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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