CID 131760393

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

Structural Information

Molecular Formula
C57H102O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H102O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,20-21,23,27,30,36,39,55H,4-8,10-11,13-17,19,22,24-26,28-29,31-35,37-38,40-54H2,1-3H3/b12-9-,21-18-,23-20-,30-27-,39-36-/t55-/m1/s1
InChIKey
VFDSPTRIQXDNNU-UOHWBMRBSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-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 314.4
[M+Na]+ 889.76192 319.4
[M-H]- 865.76542 296.8
[M+NH4]+ 884.80652 319.9
[M+K]+ 905.73586 327.2
[M+H-H2O]+ 849.76996 313.8
[M+HCOO]- 911.77090 314.3
[M+CH3COO]- 925.78655 313.1
[M+Na-2H]- 887.74737 293.0
[M]+ 866.77215 314.9
[M]- 866.77325 314.9
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.