CID 5282875

Methyl 9-hydroperoxy-10,12-epidioxy-13,15-octadecadienoate

Structural Information

Molecular Formula
C19H32O6
SMILES
CC/C=C/C=C/C1CC(OO1)C(CCCCCCCC(=O)OC)OO
InChI
InChI=1S/C19H32O6/c1-3-4-5-9-12-16-15-18(25-24-16)17(23-21)13-10-7-6-8-11-14-19(20)22-2/h4-5,9,12,16-18,21H,3,6-8,10-11,13-15H2,1-2H3/b5-4+,12-9+
InChIKey
RLEJYTIPIQLNLV-OWZSENBOSA-N
Compound name
methyl 9-[5-[(1E,3E)-hexa-1,3-dienyl]dioxolan-3-yl]-9-hydroperoxynonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.21988 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.22716 192.2
[M+Na]+ 379.20910 193.8
[M-H]- 355.21260 193.4
[M+NH4]+ 374.25370 203.1
[M+K]+ 395.18304 193.1
[M+H-H2O]+ 339.21714 185.4
[M+HCOO]- 401.21808 207.6
[M+CH3COO]- 415.23373 210.5
[M+Na-2H]- 377.19455 189.5
[M]+ 356.21933 198.2
[M]- 356.22043 198.2
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.