CID 47654

Phenylalanine, 2,4,5-trihydroxy-alpha-methyl-

Structural Information

Molecular Formula
C10H13NO5
SMILES
CC(CC1=CC(=C(C=C1O)O)O)(C(=O)O)N
InChI
InChI=1S/C10H13NO5/c1-10(11,9(15)16)4-5-2-7(13)8(14)3-6(5)12/h2-3,12-14H,4,11H2,1H3,(H,15,16)
InChIKey
HHXDZOBGVZKIJO-UHFFFAOYSA-N
Compound name
2-amino-2-methyl-3-(2,4,5-trihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

227.07938 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08666 148.0
[M+Na]+ 250.06860 155.0
[M-H]- 226.07210 146.5
[M+NH4]+ 245.11320 163.1
[M+K]+ 266.04254 152.4
[M+H-H2O]+ 210.07664 143.1
[M+HCOO]- 272.07758 165.1
[M+CH3COO]- 286.09323 183.9
[M+Na-2H]- 248.05405 150.5
[M]+ 227.07883 145.5
[M]- 227.07993 145.5
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

No patent data available for this compound.