CID 21580213

Piperolein b

Structural Information

Molecular Formula
C21H29NO3
SMILES
C1CCN(CC1)C(=O)CCCCCC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C21H29NO3/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/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
InChIKey
FAXXHNWVMKTOFF-UXBLZVDNSA-N
Compound name
(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

111
Patents

343.21475 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 186.9
[M+Na]+ 366.20397 196.9
[M+NH4]+ 361.24857 193.7
[M+K]+ 382.17791 191.4
[M-H]- 342.20747 191.8
[M+Na-2H]- 364.18942 189.0
[M]+ 343.21420 189.5
[M]- 343.21530 189.5
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