CID 33755

27244-64-0

Structural Information

Molecular Formula
C9H11NO5
SMILES
C1=C(C(=CC(=C1O)O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/t5-/m0/s1
InChIKey
YLKRUSPZOTYMAT-YFKPBYRVSA-N
Compound name
(2S)-2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

132
References

1495
Patents

213.06372 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.07100 143.9
[M+Na]+ 236.05294 150.7
[M-H]- 212.05644 142.3
[M+NH4]+ 231.09754 159.3
[M+K]+ 252.02688 148.3
[M+H-H2O]+ 196.06098 138.5
[M+HCOO]- 258.06192 161.9
[M+CH3COO]- 272.07757 181.4
[M+Na-2H]- 234.03839 144.6
[M]+ 213.06317 140.8
[M]- 213.06427 140.8
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