CID 47579

738-75-0

Structural Information

Molecular Formula
C17H17NO3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C17H17NO3/c19-16(12-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKey
LIIPHJDKZNTNII-HNNXBMFYSA-N
Compound name
(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

71
Patents

283.12085 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12813 167.0
[M+Na]+ 306.11007 178.1
[M+NH4]+ 301.15467 173.6
[M+K]+ 322.08401 172.2
[M-H]- 282.11357 170.1
[M+Na-2H]- 304.09552 174.4
[M]+ 283.12030 169.2
[M]- 283.12140 169.2
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