CID 736312

Benzyl 3-phenyl-l-alaninate hydrochloride

Structural Information

Molecular Formula
C16H17NO2
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)N
InChI
InChI=1S/C16H17NO2/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14/h1-10,15H,11-12,17H2/t15-/m0/s1
InChIKey
FPRSPUHXEPWUBZ-HNNXBMFYSA-N
Compound name
benzyl (2S)-2-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1692
Patents

255.12593 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 160.0
[M+Na]+ 278.11515 164.6
[M-H]- 254.11865 165.6
[M+NH4]+ 273.15975 175.6
[M+K]+ 294.08909 161.3
[M+H-H2O]+ 238.12319 151.9
[M+HCOO]- 300.12413 182.8
[M+CH3COO]- 314.13978 196.6
[M+Na-2H]- 276.10060 163.9
[M]+ 255.12538 158.9
[M]- 255.12648 158.9
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