CID 9974595

Pipernonaline

Structural Information

Molecular Formula
C21H27NO3
SMILES
C1CCN(CC1)C(=O)/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+
InChIKey
PKLGRWSJBLGIBF-JMQWPVDRSA-N
Compound name
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

47
Patents

341.1991 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 186.4
[M+Na]+ 364.188318 188.8
[M-H]- 340.191824 191.4
[M+NH4]+ 359.232923 197.7
[M+K]+ 380.162258 185.6
[M+H-H2O]+ 324.196360 177.6
[M+HCOO]- 386.197301 200.1
[M+CH3COO]- 400.212951 208.6
[M+Na-2H]- 362.173766 186.2
[M]+ 341.19855142 184.9
[M]- 341.19964858 184.9
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