CID 131764644

1-arachidonoyl-2-myristoyl-3-eicosapentaenoyl-glycerol

Structural Information

Molecular Formula
C57H92O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-27,30-33,37-38,40-41,54H,4-6,8-9,11-15,18,21-23,28-29,34-36,39,42-53H2,1-3H3/b10-7-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,40-37-,41-38-/t54-/m1/s1
InChIKey
VCBMFYRFBOKVJE-ILAMSWAFSA-N
Compound name
[(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

872.6894 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.69668 313.3
[M+Na]+ 895.67862 315.8
[M+NH4]+ 890.72322 315.4
[M+K]+ 911.65256 318.8
[M-H]- 871.68212 300.7
[M+Na-2H]- 893.66407 309.7
[M]+ 872.68885 311.4
[M]- 872.68995 311.4
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.