CID 170345

Etilevodopa

Structural Information

Molecular Formula
C11H15NO4
SMILES
CCOC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N
InChI
InChI=1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/t8-/m0/s1
InChIKey
NULMGOSOSZBEQL-QMMMGPOBSA-N
Compound name
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

1681
Patents

225.10011 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.107386 149.9
[M+Na]+ 248.089328 156.1
[M-H]- 224.092834 150.5
[M+NH4]+ 243.133933 166.3
[M+K]+ 264.063268 154.2
[M+H-H2O]+ 208.097370 143.8
[M+HCOO]- 270.098311 170.2
[M+CH3COO]- 284.113961 187.6
[M+Na-2H]- 246.074776 151.3
[M]+ 225.09956142 149.4
[M]- 225.10065858 149.4
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