CID 25201564

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

Structural Information

Molecular Formula
C45H76O11
SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)OO)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC
InChI
InChI=1S/C45H76O11/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/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3
InChIKey
ZOXXEOPHAYLXLA-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-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.53876 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.54604 285.8
[M+Na]+ 815.52798 288.3
[M-H]- 791.53148 279.4
[M+NH4]+ 810.57258 288.6
[M+K]+ 831.50192 289.6
[M+H-H2O]+ 775.53602 285.6
[M+HCOO]- 837.53696 293.6
[M+CH3COO]- 851.55261 288.4
[M+Na-2H]- 813.51343 265.1
[M]+ 792.53821 283.4
[M]- 792.53931 283.4
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.