CID 16041826

Isopiperolein b

Structural Information

Molecular Formula
C21H29NO3
SMILES
C1CCN(C1)C(=O)CCCCCCC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C21H29NO3/c23-21(22-14-8-9-15-22)11-7-5-3-1-2-4-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
InChIKey
HRMXETZEKQCWBC-UXBLZVDNSA-N
Compound name
(E)-10-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-yldec-9-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

343.21475 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 188.1
[M+Na]+ 366.20397 191.0
[M-H]- 342.20747 193.6
[M+NH4]+ 361.24857 201.4
[M+K]+ 382.17791 188.5
[M+H-H2O]+ 326.21201 180.6
[M+HCOO]- 388.21295 203.9
[M+CH3COO]- 402.22860 209.6
[M+Na-2H]- 364.18942 186.3
[M]+ 343.21420 189.7
[M]- 343.21530 189.7
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