CID 131760493

1-vaccenoyl-2-stearyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C57H102O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H102O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h8,11,17,20-21,24,26,29,35,38,55H,4-7,9-10,12-16,18-19,22-23,25,27-28,30-34,36-37,39-54H2,1-3H3/b11-8-,20-17-,24-21-,29-26-,38-35-/t55-/m1/s1
InChIKey
JLRXETBUGMIPJK-SSFJOSMMSA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-octadecoxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

866.7727 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.77998 319.0
[M+Na]+ 889.76192 319.6
[M+NH4]+ 884.80652 319.7
[M+K]+ 905.73586 323.0
[M-H]- 865.76542 300.9
[M+Na-2H]- 887.74737 313.1
[M]+ 866.77215 315.1
[M]- 866.77325 315.1
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.