CID 131765875

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

Structural Information

Molecular Formula
C59H100O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H100O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-56-57(62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-32,35,41,44,57H,4-6,8,11,13-15,17,20,22-24,26,29-30,33-34,36-40,42-43,45-56H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-27-,35-32-,44-41-/t57-/m0/s1
InChIKey
NMYFMEQRENYVHY-VHKROXQLSA-N
Compound name
[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (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

888.7571 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.76438 314.7
[M+Na]+ 911.74632 321.2
[M-H]- 887.74982 298.9
[M+NH4]+ 906.79092 321.1
[M+K]+ 927.72026 328.4
[M+H-H2O]+ 871.75436 314.1
[M+HCOO]- 933.75530 316.5
[M+CH3COO]- 947.77095 315.1
[M+Na-2H]- 909.73177 294.1
[M]+ 888.75655 314.7
[M]- 888.75765 314.7
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.