Metabolite 5-glutamyl-taurine

Name

5-glutamyl-taurine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 254.26
Monoisotopic: 254.057257353

Chemical Formula

C₇H₁₄N₂O₆S

InChI Key

WGXUDTHMEITUBO-UHFFFAOYSA-N

InChI

InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)

IUPAC Name

2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

SMILES

NC(CCC(=O)NCCS(O)(=O)=O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-4940000000-211e048e7db32ab5aa71
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f79-0090000000-b41d7523190f0748156c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-6930000000-318141b254d8a694da91
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-9500000000-f117fad92b0ffaffd756
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9400000000-22296cafb238e8b70146
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003r-9600000000-dd4398ae455003c410f7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.94142	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.43732	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.96742	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties