CID 131759898

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

Structural Information

Molecular Formula
C55H94O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-24,26,29,31,36,39,52H,4-6,8-9,11-15,17-18,21-22,25,27-28,30,32-35,37-38,40-51H2,1-3H3/b10-7-,19-16-,23-20-,26-24-,31-29-,39-36-/t52-/m0/s1
InChIKey
WXQNEFXCDSRNQS-XFJKCJDJSA-N
Compound name
[(2S)-3-[(Z)-octadec-11-enoyl]oxy-2-tetradecanoyloxypropyl] (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

850.705 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.71228 312.5
[M+Na]+ 873.69422 313.8
[M+NH4]+ 868.73882 314.6
[M+K]+ 889.66816 316.9
[M-H]- 849.69772 298.3
[M+Na-2H]- 871.67967 308.3
[M]+ 850.70445 309.9
[M]- 850.70555 309.9
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.