CID 3038470

Ns00125223

Structural Information

Molecular Formula
C20H29NO3
SMILES
CCCN1[C@@H]2CCC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
InChI
InChI=1S/C20H29NO3/c1-2-11-21-16-9-6-10-17(21)13-18(12-16)24-20(23)19(14-22)15-7-4-3-5-8-15/h3-5,7-8,16-19,22H,2,6,9-14H2,1H3/t16-,17+,18?,19?
InChIKey
SAVAGOAIJWPPCG-LPOKXYRGSA-N
Compound name
[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.21475 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.222026 181.9
[M+Na]+ 354.203968 183.2
[M-H]- 330.207474 182.9
[M+NH4]+ 349.248573 194.5
[M+K]+ 370.177908 179.4
[M+H-H2O]+ 314.212010 173.1
[M+HCOO]- 376.212951 192.3
[M+CH3COO]- 390.228601 209.4
[M+Na-2H]- 352.189416 181.7
[M]+ 331.21420142 178.1
[M]- 331.21529858 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.