CID 5283150

Methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate

Structural Information

Molecular Formula
C21H34O8
SMILES
CCCCCC(/C=C/C(C1CC(OO1)/C=C/C=C/CCCC(=O)OC)OO)OO
InChI
InChI=1S/C21H34O8/c1-3-4-8-11-17(26-23)14-15-19(27-24)20-16-18(28-29-20)12-9-6-5-7-10-13-21(22)25-2/h5-6,9,12,14-15,17-20,23-24H,3-4,7-8,10-11,13,16H2,1-2H3/b6-5+,12-9+,15-14+
InChIKey
PHFOFPDSQPMIQP-XUZYXDFQSA-N
Compound name
methyl (5E,7E)-8-[5-[(E)-1,4-dihydroperoxynon-2-enyl]dioxolan-3-yl]octa-5,7-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.22537 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.23265 204.7
[M+Na]+ 437.21459 204.8
[M-H]- 413.21809 204.2
[M+NH4]+ 432.25919 212.3
[M+K]+ 453.18853 204.0
[M+H-H2O]+ 397.22263 197.6
[M+HCOO]- 459.22357 217.6
[M+CH3COO]- 473.23922 218.0
[M+Na-2H]- 435.20004 199.9
[M]+ 414.22482 211.1
[M]- 414.22592 211.1
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.