CID 6047

Levodopa

Structural Information

Molecular Formula
C9H11NO4
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey
WTDRDQBEARUVNC-LURJTMIESA-N
Compound name
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

27952
References

133932
Patents

197.0688 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 141.4
[M+Na]+ 220.05802 150.2
[M+NH4]+ 215.10262 146.9
[M+K]+ 236.03196 147.8
[M-H]- 196.06152 140.5
[M+Na-2H]- 218.04347 144.3
[M]+ 197.06825 141.9
[M]- 197.06935 141.9
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