CID 45093216

Chebi:78241

Structural Information

Molecular Formula
C10H13NO4
SMILES
CC1=CC(=CC(=C1O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)/t7-/m0/s1
InChIKey
BIPUEBQLNUMSEB-ZETCQYMHSA-N
Compound name
(2S)-2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

211.08446 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.09174 145.7
[M+Na]+ 234.07368 154.7
[M+NH4]+ 229.11828 151.1
[M+K]+ 250.04762 152.3
[M-H]- 210.07718 144.9
[M+Na-2H]- 232.05913 148.1
[M]+ 211.08391 146.2
[M]- 211.08501 146.2
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