CID 131760075

1-vaccenoyl-2-vaccenoyl-3-eicosapentaenoyl-glycerol

Structural Information

Molecular Formula
C59H100O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-25,28,32,34,40,43,56H,4-6,8-9,11-15,17-18,22,26-27,29-31,33,35-39,41-42,44-55H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,28-25-,34-32-,43-40-/t56-/m0/s1
InChIKey
HDYMVQPEOYPWHH-AJNBOMQTSA-N
Compound name
[(2S)-2,3-bis[[(Z)-octadec-11-enoyl]oxy]propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

904.752 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.75928 323.5
[M+Na]+ 927.74122 324.9
[M+NH4]+ 922.78582 325.5
[M+K]+ 943.71516 328.6
[M-H]- 903.74472 308.7
[M+Na-2H]- 925.72667 318.5
[M]+ 904.75145 320.9
[M]- 904.75255 320.9
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.