CID 131760083

1-vaccenoyl-2-oleoyl-3-erucoyl-glycerol

Structural Information

Molecular Formula
C61H112O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h20,23,25,27-28,33,58H,4-19,21-22,24,26,29-32,34-57H2,1-3H3/b23-20-,28-25-,33-27-/t58-/m0/s1
InChIKey
QDMDGODCZNNQBV-VMPXLESRSA-N
Compound name
[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

940.8459 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.85318 336.7
[M+Na]+ 963.83512 336.1
[M+NH4]+ 958.87972 338.7
[M+K]+ 979.80906 340.8
[M-H]- 939.83862 318.2
[M+Na-2H]- 961.82057 329.4
[M]+ 940.84535 332.9
[M]- 940.84645 332.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.