CID 6439947

Dehydropipernonaline

Structural Information

Molecular Formula
C21H25NO3
SMILES
C1CCN(CC1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C21H25NO3/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/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2+,10-6+,11-7+
InChIKey
KAYVDASZRFLFRZ-PQECNABGSA-N
Compound name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

21
Patents

339.18344 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 185.5
[M+Na]+ 362.17266 188.4
[M-H]- 338.17616 190.6
[M+NH4]+ 357.21726 197.0
[M+K]+ 378.14660 184.6
[M+H-H2O]+ 322.18070 176.9
[M+HCOO]- 384.18164 199.5
[M+CH3COO]- 398.19729 207.3
[M+Na-2H]- 360.15811 185.4
[M]+ 339.18289 183.3
[M]- 339.18399 183.3
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.