CID 94229

Acetyl-l-phenylalanine ethyl ester

Structural Information

Molecular Formula
C13H17NO3
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C
InChI
InChI=1S/C13H17NO3/c1-3-17-13(16)12(14-10(2)15)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKey
YIVZYFDBEPMPNL-LBPRGKRZSA-N
Compound name
ethyl (2S)-2-acetamido-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

259
Patents

235.12085 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 155.0
[M+Na]+ 258.11007 159.6
[M-H]- 234.11357 158.0
[M+NH4]+ 253.15467 172.1
[M+K]+ 274.08401 158.6
[M+H-H2O]+ 218.11811 148.1
[M+HCOO]- 280.11905 177.4
[M+CH3COO]- 294.13470 193.8
[M+Na-2H]- 256.09552 157.6
[M]+ 235.12030 156.4
[M]- 235.12140 156.4
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