Metabolite α-Naphthoxylactic Acid

Name

α-Naphthoxylactic Acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 232.235
Monoisotopic: 232.073558866

Chemical Formula

C₁₃H₁₂O₄

InChI Key

CFQFHRDQYGTGFA-UHFFFAOYSA-N

InChI

InChI=1S/C13H12O4/c14-11(13(15)16)8-17-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,14H,8H2,(H,15,16)

IUPAC Name

2-hydroxy-3-(naphthalen-1-yloxy)propanoic acid

SMILES

OC(COC1=CC=CC2=C1C=CC=C2)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0970000000-cf43bd5276b293c58580
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00xu-9700000000-e9d2ff942583ea9dbcbd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-4940000000-1813576a92c4bd1d3145
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9800000000-4c000d9519072ff66bc5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2900000000-7dbe4c623e5c80a13558
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-1900000000-682479095e576f6da7e3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.5342781	predicted	DarkChem Lite v0.1.0
[M-H]-	143.15678	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.3636781	predicted	DarkChem Lite v0.1.0
[M+H]+	145.51479	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.8573781	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.29247	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties