CID 131754066

1-myristoyl-2-docosahexaenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C57H100O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H100O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-55(54-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29-30,33,36,42,45,55H,4-6,8-9,11-15,17-18,20-23,25,27-28,31-32,34-35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,26-24-,30-29-,36-33-,45-42-/t55-/m1/s1
InChIKey
JBTUSTWNNZGYQG-ZGPGMLSXSA-N
Compound name
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

864.7571 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.76438 317.2
[M+Na]+ 887.74632 318.2
[M+NH4]+ 882.79092 317.9
[M+K]+ 903.72026 321.5
[M-H]- 863.74982 299.9
[M+Na-2H]- 885.73177 311.7
[M]+ 864.75655 313.6
[M]- 864.75765 313.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.