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

45
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

literature stripe

Patent stripe

patents stripe