Metabolite beta-(2-methoxyphenoxy)-lactic acid

Name

beta-(2-methoxyphenoxy)-lactic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

39DGL7S53X

CAS number

Not Available

Weight

Average: 212.1993
Monoisotopic: 212.068473494

Chemical Formula

C₁₀H₁₂O₅

InChI Key

MXVBBOLVTSAHEX-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O5/c1-14-8-4-2-3-5-9(8)15-6-7(11)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)

IUPAC Name

2-hydroxy-3-(2-methoxyphenoxy)propanoic acid

SMILES

COC1=CC=CC=C1OCC(O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-006x-9800000000-94884c33ada2e4606fe7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004s-6910000000-5bb8507b0beb6401be16
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1900000000-1fc03cc60d7cd4d06d49
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-9300000000-5ac2f61fabd8cc6ee2ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-7900000000-9b21c4782829d1bf04cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9400000000-aa22fc3601b2ba635527
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00l2-9200000000-a9e1f827707f1fdabb74

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	149.8658685	predicted	DarkChem Lite v0.1.0
[M-H]-	138.59752	predicted	DeepCCS 1.0 (2019)
[M+H]+	151.5122685	predicted	DarkChem Lite v0.1.0
[M+H]+	142.42488	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.7924685	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.3542	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties