CID 5282873

Methyl-10-hydroperoxy-8e,12z,15z-octadecatrienoate

Structural Information

Molecular Formula
C19H32O4
SMILES
CC/C=C\C/C=C\CC(/C=C/CCCCCCC(=O)OC)OO
InChI
InChI=1S/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3/b5-4-,12-9-,16-13+
InChIKey
JZABNNCYXIODDU-UNABKFHLSA-N
Compound name
methyl (8E,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.23007 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.23735 185.7
[M+Na]+ 347.21929 188.0
[M-H]- 323.22279 182.4
[M+NH4]+ 342.26389 199.2
[M+K]+ 363.19323 184.0
[M+H-H2O]+ 307.22733 179.0
[M+HCOO]- 369.22827 203.5
[M+CH3COO]- 383.24392 207.0
[M+Na-2H]- 345.20474 183.0
[M]+ 324.22952 191.4
[M]- 324.23062 191.4
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.