CID 25202561

[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate

Structural Information

Molecular Formula
C45H74O11
SMILES
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)OO)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChI
InChI=1S/C45H74O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-43(50)42(49)44(56-51)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3
InChIKey
FRMJXPCHGMQHNY-UHFFFAOYSA-N
Compound name
[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.52313 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.53041 286.4
[M+Na]+ 813.51235 286.4
[M+NH4]+ 808.55695 284.9
[M+K]+ 829.48629 287.5
[M-H]- 789.51585 278.3
[M+Na-2H]- 811.49780 284.7
[M]+ 790.52258 284.4
[M]- 790.52368 284.4
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.