CID 131754943

1-pentadecanoyl-2-stearyl-3-eicsoatetraenoyl-glycerol

Structural Information

Molecular Formula
C56H102O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C56H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-53-54(52-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30,32,54H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-53H2,1-3H3/b10-7-,19-16-,27-25-,32-30-/t54-/m0/s1
InChIKey
LFGDDMLFUFBBFD-MXMHWBLZSA-N
Compound name
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

854.7727 Da
Monoisotopic Mass

22.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.77998 313.4
[M+Na]+ 877.76192 318.0
[M-H]- 853.76542 295.4
[M+NH4]+ 872.80652 318.7
[M+K]+ 893.73586 325.9
[M+H-H2O]+ 837.76996 312.9
[M+HCOO]- 899.77090 312.9
[M+CH3COO]- 913.78655 311.7
[M+Na-2H]- 875.74737 291.9
[M]+ 854.77215 314.0
[M]- 854.77325 314.0
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.