CID 37712

Dtxsid20958372

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

48
Patents

287.11575 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.123026 166.0
[M+Na]+ 310.104968 171.2
[M-H]- 286.108474 169.5
[M+NH4]+ 305.149573 179.3
[M+K]+ 326.078908 167.7
[M+H-H2O]+ 270.113010 158.3
[M+HCOO]- 332.113951 186.1
[M+CH3COO]- 346.129601 198.6
[M+Na-2H]- 308.090416 167.5
[M]+ 287.11520142 164.8
[M]- 287.11629858 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