CID 70878

N-benzyloxycarbonyl-l-3-phenylalanine

Structural Information

Molecular Formula
C17H17NO4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKey
RRONHWAVOYADJL-HNNXBMFYSA-N
Compound name
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

3380
Patents

299.11575 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 169.3
[M+Na]+ 322.10497 172.7
[M-H]- 298.10847 173.9
[M+NH4]+ 317.14957 182.4
[M+K]+ 338.07891 170.0
[M+H-H2O]+ 282.11301 160.9
[M+HCOO]- 344.11395 190.4
[M+CH3COO]- 358.12960 201.4
[M+Na-2H]- 320.09042 172.1
[M]+ 299.11520 169.1
[M]- 299.11630 169.1
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