Metabolite Benzoyl glucuronide (Benzoic acid)

Name

Benzoyl glucuronide (Benzoic acid)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

OC94T61O9A

CAS number

Not Available

Weight

Average: 298.2455
Monoisotopic: 298.068867424

Chemical Formula

C₁₃H₁₄O₈

InChI Key

NLOPFVNXNMEEDI-UNLLLRGISA-N

InChI

InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-(benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9530000000-f60223755b69f524f8de
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052b-0790000000-e2305c0ea4ac1a2bdd14
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-1900000000-a2244589697fa94e8f7e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2910000000-b564c7d3b6a23d3c3417
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-5078f88d73f8bab1f0dc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2910000000-22ddff435b78743f276b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-9630000000-13df7c5ababae9f6fbb5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.0475241	predicted	DarkChem Lite v0.1.0
[M-H]-	182.4383241	predicted	DarkChem Lite v0.1.0
[M-H]-	162.35466	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.6570241	predicted	DarkChem Lite v0.1.0
[M+H]+	182.1563241	predicted	DarkChem Lite v0.1.0
[M+H]+	164.7408	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.2867241	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.6013241	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.21365	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties