CID 137356

Penequinine

Structural Information

Molecular Formula
C20H29NO2
SMILES
C1CCC(C1)C(COC2CN3CCC2CC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2
InChIKey
GTKRIWMDLNOSLI-UHFFFAOYSA-N
Compound name
2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-cyclopentyl-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

797
Patents

315.21982 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.22710 172.4
[M+Na]+ 338.20904 171.8
[M-H]- 314.21254 170.9
[M+NH4]+ 333.25364 190.0
[M+K]+ 354.18298 167.5
[M+H-H2O]+ 298.21708 165.0
[M+HCOO]- 360.21802 177.6
[M+CH3COO]- 374.23367 178.9
[M+Na-2H]- 336.19449 178.3
[M]+ 315.21927 169.2
[M]- 315.22037 169.2
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