PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 1-ethyl-6-fluoro-7-[4-[(2e)-2-(4-fluorophenyl)-2-(hydroxyimino)ethyl]-1-piperazinyl]-1,4-dihydro-4-oxo- (C23H23F2N5O4)

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)F)F)C(=O)O

InChI

InChI=1S/C23H23F2N5O4/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

ZSTMNBQHLSSWFM-DIBXZPPDSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]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]+	472.17908	214.0
[M+Na]+	494.16102	220.7
[M-H]-	470.16452	215.3
[M+NH4]+	489.20562	215.9
[M+K]+	510.13496	213.4
[M+H-H2O]+	454.16906	199.5
[M+HCOO]-	516.17000	222.7
[M+CH3COO]-	530.18565	238.9
[M+Na-2H]-	492.14647	212.0
[M]+	471.17125	210.4
[M]-	471.17235	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.17908

214.0

[M+Na]+

494.16102

220.7

[M-H]-

470.16452

215.3

[M+NH4]+

489.20562

215.9

[M+K]+

510.13496

213.4

[M+H-H2O]+

454.16906

199.5

[M+HCOO]-

516.17000

222.7

[M+CH3COO]-

530.18565

238.9

[M+Na-2H]-

492.14647

212.0

[M]+

471.17125

210.4

[M]-

471.17235

210.4

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-[(2e)-2-(4-fluorophenyl)-2-(hydroxyimino)ethyl]-1-piperazinyl]-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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