CID 375616

2-dibenzylamino-3-phenyl-propionic acid benzyl ester

Structural Information

Molecular Formula
C30H29NO2
SMILES
C1=CC=C(C=C1)CC(C(=O)OCC2=CC=CC=C2)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C30H29NO2/c32-30(33-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)31(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29H,21-24H2
InChIKey
XOAGXYJGAZOTAA-UHFFFAOYSA-N
Compound name
benzyl 2-(dibenzylamino)-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

435.21982 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.22710 210.6
[M+Na]+ 458.20904 211.0
[M-H]- 434.21254 221.9
[M+NH4]+ 453.25364 217.8
[M+K]+ 474.18298 205.5
[M+H-H2O]+ 418.21708 197.7
[M+HCOO]- 480.21802 231.4
[M+CH3COO]- 494.23367 217.6
[M+Na-2H]- 456.19449 212.0
[M]+ 435.21927 210.2
[M]- 435.22037 210.2
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