CID 5282891

Methyl 12,15-epdioxy-16-hydroperoxy-9,13-octadecadienoate

Structural Information

Molecular Formula
C19H32O6
SMILES
CCC(C1C=CC(OO1)C/C=C/CCCCCCCC(=O)OC)OO
InChI
InChI=1S/C19H32O6/c1-3-17(23-21)18-15-14-16(24-25-18)12-10-8-6-4-5-7-9-11-13-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+
InChIKey
NEFBFYIAKJRRAE-CSKARUKUSA-N
Compound name
methyl (E)-11-[6-(1-hydroperoxypropyl)-3,6-dihydro-1,2-dioxin-3-yl]undec-9-enoate
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 191.1
[M+Na]+ 379.20910 192.6
[M-H]- 355.21260 192.4
[M+NH4]+ 374.25370 200.2
[M+K]+ 395.18304 192.6
[M+H-H2O]+ 339.21714 183.2
[M+HCOO]- 401.21808 205.7
[M+CH3COO]- 415.23373 212.0
[M+Na-2H]- 377.19455 190.4
[M]+ 356.21933 197.4
[M]- 356.22043 197.4
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.