CID 131755712

1-palmitoyl-2-stearyl-3-a-linolenoyl-glycerol

Structural Information

Molecular Formula
C55H102O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C55H102O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-53(51-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)52-60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,53H,4-7,9-10,12-16,18-19,21-25,27,29-52H2,1-3H3/b11-8-,20-17-,28-26-/t53-/m0/s1
InChIKey
IAFYDEPWYHOLIH-LEHRLSSESA-N
Compound name
[(2S)-3-hexadecanoyloxy-2-octadecoxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

842.7727 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.77998 316.4
[M+Na]+ 865.76192 316.2
[M+NH4]+ 860.80652 317.1
[M+K]+ 881.73586 319.5
[M-H]- 841.76542 297.4
[M+Na-2H]- 863.74737 310.3
[M]+ 842.77215 312.0
[M]- 842.77325 312.0
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.