CID 38853

Methyldopa

Structural Information

Molecular Formula
C10H13NO4
SMILES
C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N
InChI
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
InChIKey
CJCSPKMFHVPWAR-JTQLQIEISA-N
Compound name
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

3973
References

35165
Patents

211.08446 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.09174 145.1
[M+Na]+ 234.07368 151.9
[M-H]- 210.07718 144.7
[M+NH4]+ 229.11828 161.4
[M+K]+ 250.04762 149.3
[M+H-H2O]+ 194.08172 140.0
[M+HCOO]- 256.08266 163.6
[M+CH3COO]- 270.09831 182.4
[M+Na-2H]- 232.05913 148.7
[M]+ 211.08391 142.6
[M]- 211.08501 142.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.