CID 466382

Methyl 2-(adamantanylcarbonylamino)-3-phenylpropanoate

Structural Information

Molecular Formula
C21H27NO3
SMILES
COC(=O)C(CC1=CC=CC=C1)NC(=O)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C21H27NO3/c1-25-19(23)18(10-14-5-3-2-4-6-14)22-20(24)21-11-15-7-16(12-21)9-17(8-15)13-21/h2-6,15-18H,7-13H2,1H3,(H,22,24)
InChIKey
ZJZIVDCVOLKKFB-UHFFFAOYSA-N
Compound name
methyl 2-(adamantane-1-carbonylamino)-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

19
Patents

341.1991 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 180.0
[M+Na]+ 364.188318 178.0
[M-H]- 340.191824 176.7
[M+NH4]+ 359.232923 198.9
[M+K]+ 380.162258 175.0
[M+H-H2O]+ 324.196360 171.6
[M+HCOO]- 386.197301 184.3
[M+CH3COO]- 400.212951 185.3
[M+Na-2H]- 362.173766 186.8
[M]+ 341.19855142 179.8
[M]- 341.19964858 179.8
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