Metabolite Alpha-methyldopa-mono-O-sulfate

Name

Alpha-methyldopa-mono-O-sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

alpha-Methyldopa-3-0-sulfate / alpha-Methyldopa-mono-0-sulfate / Methyldopa-3-O-sulfate

UNII

YZE76Y06KC

CAS number

Not Available

Weight

Average: 291.27
Monoisotopic: 291.041272937

Chemical Formula

C₁₀H₁₃NO₇S

InChI Key

SDUXLAZRTNQALM-JTQLQIEISA-N

InChI

InChI=1S/C10H13NO7S/c1-10(11,9(13)14)5-6-2-3-7(12)8(4-6)18-19(15,16)17/h2-4,12H,5,11H2,1H3,(H,13,14)(H,15,16,17)/t10-/m0/s1

IUPAC Name

(2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid

SMILES

C[C@](N)(CC1=CC=C(O)C(OS(O)(=O)=O)=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-bc17abb39607203e573b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004m-0090000000-74832d2e229086801994
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0910000000-4eebb6fc93b7fe445619
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-a6cd9a049238a954a1cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0900000000-cc5d1165188f000b4653
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01tc-5960000000-d55a9c4e9860a1455921

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.7922517	predicted	DarkChem Lite v0.1.0
[M-H]-	162.55109	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.0422517	predicted	DarkChem Lite v0.1.0
[M+H]+	164.9091	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.0646517	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.00224	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties