CID 5282889

Methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate

Structural Information

Molecular Formula
C22H36O6
SMILES
CCC(/C=C/C1C2CC(C1/C=C/CCCCCCCCC(=O)OC)OO2)OO
InChI
InChI=1S/C22H36O6/c1-3-17(26-24)14-15-19-18(20-16-21(19)28-27-20)12-10-8-6-4-5-7-9-11-13-22(23)25-2/h10,12,14-15,17-21,24H,3-9,11,13,16H2,1-2H3/b12-10+,15-14+
InChIKey
SGTSZTLPOBUMKG-CXQIITPCSA-N
Compound name
methyl (E)-11-[6-[(E)-3-hydroperoxypent-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]undec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2512 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.25848 204.8
[M+Na]+ 419.24042 206.3
[M-H]- 395.24392 205.2
[M+NH4]+ 414.28502 217.6
[M+K]+ 435.21436 204.6
[M+H-H2O]+ 379.24846 199.8
[M+HCOO]- 441.24940 217.8
[M+CH3COO]- 455.26505 219.8
[M+Na-2H]- 417.22587 200.7
[M]+ 396.25065 212.1
[M]- 396.25175 212.1
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.