CID 206301

Alanine, 3-phenyl-, octyl ester, hydrochloride, dl-

Structural Information

Molecular Formula
C17H27NO2
SMILES
CCCCCCCCOC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C17H27NO2/c1-2-3-4-5-6-10-13-20-17(19)16(18)14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14,18H2,1H3/t16-/m0/s1
InChIKey
ZJBSYAFNSOWCMY-INIZCTEOSA-N
Compound name
octyl (2S)-2-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

277.2042 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.211476 171.9
[M+Na]+ 300.193418 174.7
[M-H]- 276.196924 173.5
[M+NH4]+ 295.238023 187.1
[M+K]+ 316.167358 171.8
[M+H-H2O]+ 260.201460 164.2
[M+HCOO]- 322.202401 192.8
[M+CH3COO]- 336.218051 203.8
[M+Na-2H]- 298.178866 172.4
[M]+ 277.20365142 173.7
[M]- 277.20474858 173.7
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