CID 37712

3,4-dihydroxy-l-phenylalanine benzyl ester hydrochloride

Structural Information

Molecular Formula
C16H17NO4
SMILES
C1=CC=C(C=C1)COC(=O)C(CC2=CC(=C(C=C2)O)O)N
InChI
InChI=1S/C16H17NO4/c17-13(8-12-6-7-14(18)15(19)9-12)16(20)21-10-11-4-2-1-3-5-11/h1-7,9,13,18-19H,8,10,17H2
InChIKey
KZQJKVJONMBQQU-UHFFFAOYSA-N
Compound name
benzyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

287.11575 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 166.0
[M+Na]+ 310.10497 171.2
[M-H]- 286.10847 169.5
[M+NH4]+ 305.14957 179.3
[M+K]+ 326.07891 167.7
[M+H-H2O]+ 270.11301 158.3
[M+HCOO]- 332.11395 186.1
[M+CH3COO]- 346.12960 198.6
[M+Na-2H]- 308.09042 167.5
[M]+ 287.11520 164.8
[M]- 287.11630 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe