CID 5282880

Methyl 9,16-dihydroperoxy-10e,12,14e-octadecatrienoate

Structural Information

Molecular Formula
C19H32O6
SMILES
CCC(/C=C/C=C/C=C/C(CCCCCCCC(=O)OC)OO)OO
InChI
InChI=1S/C19H32O6/c1-3-17(24-21)13-9-7-8-11-15-18(25-22)14-10-5-4-6-12-16-19(20)23-2/h7-9,11,13,15,17-18,21-22H,3-6,10,12,14,16H2,1-2H3/b8-7+,13-9+,15-11+
InChIKey
UCGDFIITNRZSQM-CQKWMTPNSA-N
Compound name
methyl (10E,12E,14E)-9,16-dihydroperoxyoctadeca-10,12,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.21988 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.22716 191.1
[M+Na]+ 379.20910 192.5
[M-H]- 355.21260 186.4
[M+NH4]+ 374.25370 194.6
[M+K]+ 395.18304 189.3
[M+H-H2O]+ 339.21714 184.2
[M+HCOO]- 401.21808 201.6
[M+CH3COO]- 415.23373 209.3
[M+Na-2H]- 377.19455 187.0
[M]+ 356.21933 197.1
[M]- 356.22043 197.1
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.