CID 131754944

1-pentadecanoyl-2-stearyl-3-eicosapentaenoyl-glycerol

Structural Information

Molecular Formula
C56H100O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C56H100O5/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/h7,10,16,19,25,27,30,32,38,41,54H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,27-25-,32-30-,41-38-/t54-/m0/s1
InChIKey
VYYCPZFELOUDSK-VPMAWHITSA-N
Compound name
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

852.7571 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.76438 311.4
[M+Na]+ 875.74632 316.6
[M-H]- 851.74982 294.3
[M+NH4]+ 870.79092 317.0
[M+K]+ 891.72026 324.0
[M+H-H2O]+ 835.75436 311.0
[M+HCOO]- 897.75530 311.7
[M+CH3COO]- 911.77095 310.6
[M+Na-2H]- 873.73177 290.4
[M]+ 852.75655 311.8
[M]- 852.75765 311.8
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.