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

10
Annotation Hits: 27984
References: 133934
Patents: 197.0688 Da
Monoisotopic Mass: -2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.07608	141.0
[M+Na]+	220.05802	147.6
[M-H]-	196.06152	140.6
[M+NH4]+	215.10262	157.7
[M+K]+	236.03196	145.3
[M+H-H2O]+	180.06606	135.5
[M+HCOO]-	242.06700	160.4
[M+CH3COO]-	256.08265	179.9
[M+Na-2H]-	218.04347	142.9
[M]+	197.06825	138.0
[M]-	197.06935	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe