CID 131763220

1-linoleoyl-2-vaccenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C57H106O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C57H106O5/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/h17,20-21,24,26,29,55H,4-16,18-19,22-23,25,27-28,30-54H2,1-3H3/b20-17-,24-21-,29-26-/t55-/m1/s1
InChIKey
YLZZIBPODWNHEY-QIJLKOGJSA-N
Compound name
[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.804 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.81128 322.5
[M+Na]+ 893.79322 322.2
[M+NH4]+ 888.83782 323.3
[M+K]+ 909.76716 325.9
[M-H]- 869.79672 302.9
[M+Na-2H]- 891.77867 315.8
[M]+ 870.80345 318.1
[M]- 870.80455 318.1
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.