Metabolite p-cresol glucuronide

Name

p-cresol glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 284.2619
Monoisotopic: 284.089602866

Chemical Formula

C₁₃H₁₆O₇

InChI Key

JPAUCQAJHLSMQW-XPORZQOISA-N

InChI

InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid

SMILES

[H]O[C@H]1[C@H](OC2=CC=C(C)C=C2)O[C@@H]([C@@H](O[H])[C@@H]1O[H])C(=O)O[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9740000000-72c74a4f612ab1d96b3c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0790000000-51544a7c98965a1b87ed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-0940000000-c5ac5dd263875af0327d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0arr-1920000000-5f6cefaeb131a8843872
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4910000000-73fccbf14a9061d59e8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9710000000-c5756dcacaf5d462e5e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3910000000-c211978172a0d1239440

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.7102467	predicted	DarkChem Lite v0.1.0
[M-H]-	179.5971467	predicted	DarkChem Lite v0.1.0
[M-H]-	179.9049467	predicted	DarkChem Lite v0.1.0
[M-H]-	168.43948	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.6943467	predicted	DarkChem Lite v0.1.0
[M+H]+	181.3031467	predicted	DarkChem Lite v0.1.0
[M+H]+	181.1073467	predicted	DarkChem Lite v0.1.0
[M+H]+	170.83504	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.9260467	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.1141467	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.8467467	predicted	DarkChem Lite v0.1.0
[M+Na]+	176.74757	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties