Metabolite Maltol Glucuronide

Name

Maltol Glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 302.235
Monoisotopic: 302.063782031

Chemical Formula

C₁₂H₁₄O₉

InChI Key

KEZUYCNAJBBRID-YTEAXJJOSA-N

InChI

InChI=1S/C12H14O9/c1-4-9(5(13)2-3-19-4)20-12-8(16)6(14)7(15)10(21-12)11(17)18/h2-3,6-8,10,12,14-16H,1H3,(H,17,18)/t6-,7-,8+,10-,12?/m1/s1

IUPAC Name

(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxane-2-carboxylic acid

SMILES

CC1=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C(=O)C=CO1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-2901000000-b7d317910041453303f7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0903000000-12a4e4da107ee53bb89f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-057j-6920000000-096959235f77d144d548
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-3960000000-3217ccc4cd4c60cb22a5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-1920000000-84ac1ff8b690ac62e962
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i3-9220000000-8d9e69bbffd72ca30d04

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.08026	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.47583	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.60399	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties