CID 3041642

54521-95-8

Structural Information

Molecular Formula
C21H34N2O2
SMILES
CCC(=O)OC1(CC(N(CC1C)CCCN(C)C)C)C2=CC=CC=C2
InChI
InChI=1S/C21H34N2O2/c1-6-20(24)25-21(19-11-8-7-9-12-19)15-18(3)23(16-17(21)2)14-10-13-22(4)5/h7-9,11-12,17-18H,6,10,13-16H2,1-5H3
InChIKey
PQNNCUKLQUMNCZ-UHFFFAOYSA-N
Compound name
[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.26202 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.269296 187.5
[M+Na]+ 369.251238 190.9
[M-H]- 345.254744 192.8
[M+NH4]+ 364.295843 201.8
[M+K]+ 385.225178 188.8
[M+H-H2O]+ 329.259280 178.6
[M+HCOO]- 391.260221 205.0
[M+CH3COO]- 405.275871 221.4
[M+Na-2H]- 367.236686 186.5
[M]+ 346.26147142 188.7
[M]- 346.26256858 188.7
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.