PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-[4-[(2e)-2-(hydroxyimino)-2-phenylethyl]-1-piperazinyl]-4-oxo- (C23H24FN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H24FN5O4/c1-2-28-13-17(23(31)32)20(30)16-12-18(24)22(25-21(16)28)29-10-8-27(9-11-29)14-19(26-33)15-6-4-3-5-7-15/h3-7,12-13,33H,2,8-11,14H2,1H3,(H,31,32)/b26-19-

InChIKey

LBADDZRGTFNDCB-XHPQRKPJSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyimino-2-phenylethyl]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]+	454.18852	209.7
[M+Na]+	476.17046	215.3
[M-H]-	452.17396	211.9
[M+NH4]+	471.21506	212.0
[M+K]+	492.14440	208.5
[M+H-H2O]+	436.17850	195.9
[M+HCOO]-	498.17944	219.5
[M+CH3COO]-	512.19509	235.0
[M+Na-2H]-	474.15591	209.1
[M]+	453.18069	206.6
[M]-	453.18179	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.18852

209.7

[M+Na]+

476.17046

215.3

[M-H]-

452.17396

211.9

[M+NH4]+

471.21506

212.0

[M+K]+

492.14440

208.5

[M+H-H2O]+

436.17850

195.9

[M+HCOO]-

498.17944

219.5

[M+CH3COO]-

512.19509

235.0

[M+Na-2H]-

474.15591

209.1

[M]+

453.18069

206.6

[M]-

453.18179

206.6

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-1,4-dihydro-7-[4-[(2e)-2-(hydroxyimino)-2-phenylethyl]-1-piperazinyl]-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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