CID 23497

Melevodopa

Structural Information

Molecular Formula
C10H13NO4
SMILES
COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N
InChI
InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1
InChIKey
XBBDACCLCFWBSI-ZETCQYMHSA-N
Compound name
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

131
References

21638
Patents

211.08446 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.09174 145.3
[M+Na]+ 234.07368 151.9
[M-H]- 210.07718 146.1
[M+NH4]+ 229.11828 162.2
[M+K]+ 250.04762 150.3
[M+H-H2O]+ 194.08172 139.4
[M+HCOO]- 256.08266 165.9
[M+CH3COO]- 270.09831 184.6
[M+Na-2H]- 232.05913 147.2
[M]+ 211.08391 144.5
[M]- 211.08501 144.5
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