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

3972
References

34477
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

literature stripe

Patent stripe

patents stripe