Metabolite Hydroxynalidixic acid

Name

Hydroxynalidixic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

NZJ3R8S4EH

CAS number

Not Available

Weight

Average: 248.2347
Monoisotopic: 248.079706882

Chemical Formula

C₁₂H₁₂N₂O₄

InChI Key

FRJDYPGZHOEEKU-UHFFFAOYSA-N

InChI

InChI=1S/C12H12N2O4/c1-2-14-5-9(12(17)18)10(16)8-4-3-7(6-15)13-11(8)14/h3-5,15H,2,6H2,1H3,(H,17,18)

IUPAC Name

1-ethyl-7-(hydroxymethyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

SMILES

CCN1C=C(C(O)=O)C(=O)C2=CC=C(CO)N=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00lr-0190000000-28f2f7f2988c55589152
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0090000000-fa441638eb2dbfc508bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0g2j-0970000000-cf512d35fcd0241a1399
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0190000000-1154fc034ff3f2685ad5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-0900000000-e6d166fcf5399a651053
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0980000000-5fb2d215cf85844d07bd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-e6718a5cc0b62180a3b5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.7704866	predicted	DarkChem Lite v0.1.0
[M-H]-	165.2744866	predicted	DarkChem Lite v0.1.0
[M-H]-	156.74376	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.1963866	predicted	DarkChem Lite v0.1.0
[M+H]+	165.5749866	predicted	DarkChem Lite v0.1.0
[M+H]+	159.10179	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.9674866	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.4244866	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.19493	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties