Metabolite Phenylacetylglutamine

Name

Phenylacetylglutamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

92358I79RG

CAS number

Not Available

Weight

Average: 264.281
Monoisotopic: 264.111007003

Chemical Formula

C₁₃H₁₆N₂O₄

InChI Key

JFLIEFSWGNOPJJ-JTQLQIEISA-N

InChI

InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1

IUPAC Name

(2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid

SMILES

NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-015a-2960000000-6e8a0b72782546fbcc0b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1900000000-becdb4c128c8375d3802
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0frx-7910000000-fc1fad845c87347a18ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fba-5910000000-93e1eacc180afe4e5307
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9100000000-ebc96e4b210d3a41f4e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-dfc6ef012123fc11ef19

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.4096916	predicted	DarkChem Lite v0.1.0
[M-H]-	169.4966916	predicted	DarkChem Lite v0.1.0
[M-H]-	169.3627916	predicted	DarkChem Lite v0.1.0
[M-H]-	157.06314	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.0996916	predicted	DarkChem Lite v0.1.0
[M+H]+	163.8933055	predicted	DarkChem Standard v0.1.0
[M+H]+	169.4289916	predicted	DarkChem Lite v0.1.0
[M+H]+	159.42114	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.3428916	predicted	DarkChem Lite v0.1.0
[M+Na]+	169.3452541	predicted	DarkChem Standard v0.1.0
[M+Na]+	170.2193916	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.51428	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties