CID 5282894

Methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate

Structural Information

Molecular Formula
C21H34O8
SMILES
CCCCC/C=C/C=C/C1CC(OO1)C2CC(OO2)C(CCCC(=O)OC)OO
InChI
InChI=1S/C21H34O8/c1-3-4-5-6-7-8-9-11-16-14-18(27-26-16)20-15-19(28-29-20)17(25-23)12-10-13-21(22)24-2/h7-9,11,16-20,23H,3-6,10,12-15H2,1-2H3/b8-7+,11-9+
InChIKey
OBEKWAFMLDTVLC-MFDVASPDSA-N
Compound name
methyl 5-hydroperoxy-5-[5-[5-[(1E,3E)-nona-1,3-dienyl]dioxolan-3-yl]dioxolan-3-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.22537 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.23265 205.6
[M+Na]+ 437.21459 206.1
[M-H]- 413.21809 211.1
[M+NH4]+ 432.25919 212.8
[M+K]+ 453.18853 207.7
[M+H-H2O]+ 397.22263 200.4
[M+HCOO]- 459.22357 217.9
[M+CH3COO]- 473.23922 219.9
[M+Na-2H]- 435.20004 201.4
[M]+ 414.22482 212.1
[M]- 414.22592 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

literature stripe

Patent stripe

No patent data available for this compound.