CID 34309

N-carbobenzoxy-l-phenylalanine ethyl ester

Structural Information

Molecular Formula
C19H21NO4
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H21NO4/c1-2-23-18(21)17(13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKey
XLLUIEKQXIOPDX-KRWDZBQOSA-N
Compound name
ethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

327.14706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15434 178.8
[M+Na]+ 350.13628 181.8
[M-H]- 326.13978 184.4
[M+NH4]+ 345.18088 191.4
[M+K]+ 366.11022 179.5
[M+H-H2O]+ 310.14432 169.7
[M+HCOO]- 372.14526 200.7
[M+CH3COO]- 386.16091 209.0
[M+Na-2H]- 348.12173 180.9
[M]+ 327.14651 181.0
[M]- 327.14761 181.0
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