CID 13309270

Beta-hydroxytyrosine

Structural Information

Molecular Formula
C9H11NO4
SMILES
C1=CC(=CC=C1C([C@@H](C(=O)O)N)O)O
InChI
InChI=1S/C9H11NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7-8,11-12H,10H2,(H,13,14)/t7-,8?/m0/s1
InChIKey
RKCRKDKQUDBXAU-JAMMHHFISA-N
Compound name
(2S)-2-amino-3-hydroxy-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9000
References

465
Patents

197.0688 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 141.6
[M+Na]+ 220.05802 146.9
[M-H]- 196.06152 140.8
[M+NH4]+ 215.10262 157.8
[M+K]+ 236.03196 145.1
[M+H-H2O]+ 180.06606 135.9
[M+HCOO]- 242.06700 160.0
[M+CH3COO]- 256.08265 179.7
[M+Na-2H]- 218.04347 142.9
[M]+ 197.06825 137.5
[M]- 197.06935 137.5
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