CID 45258891

35149-75-8

Structural Information

Molecular Formula
C10H11NO4
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)C=O)O
InChI
InChI=1S/C10H11NO4/c11-8(10(14)15)4-6-1-2-9(13)7(3-6)5-12/h1-3,5,8,13H,4,11H2,(H,14,15)/t8-/m0/s1
InChIKey
MYVUDDGZMPQJEZ-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(3-formyl-4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

49
Patents

209.0688 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 144.6
[M+Na]+ 232.05802 153.9
[M+NH4]+ 227.10262 150.1
[M+K]+ 248.03196 150.8
[M-H]- 208.06152 144.0
[M+Na-2H]- 230.04347 147.7
[M]+ 209.06825 145.2
[M]- 209.06935 145.2
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