CID 684239

3005-61-6

Structural Information

Molecular Formula
C17H17NO3
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)/t15-/m0/s1
InChIKey
BRQQPHKRRCUYLA-HNNXBMFYSA-N
Compound name
methyl (2S)-2-benzamido-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

87
Patents

283.12085 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.128126 166.4
[M+Na]+ 306.110068 170.4
[M-H]- 282.113574 172.4
[M+NH4]+ 301.154673 181.0
[M+K]+ 322.084008 167.9
[M+H-H2O]+ 266.118110 158.0
[M+HCOO]- 328.119051 188.9
[M+CH3COO]- 342.134701 201.7
[M+Na-2H]- 304.095516 169.6
[M]+ 283.12030142 166.6
[M]- 283.12139858 166.6
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