CID 131764657

1-arachidonoyl-2-pentadecanoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C60H96O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C60H96O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30,32-33,35-36,39-40,43-44,47,57H,4-6,8-9,11-15,18,21-24,29,31,34,37-38,41-42,45-46,48-56H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,32-30-,35-33-,39-36-,43-40-,47-44-/t57-/m0/s1
InChIKey
GUNBVSQXFNOEOL-KVLGQVFPSA-N
Compound name
[(2S)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

912.7207 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.72798 321.2
[M+Na]+ 935.70992 323.8
[M+NH4]+ 930.75452 323.3
[M+K]+ 951.68386 327.3
[M-H]- 911.71342 308.5
[M+Na-2H]- 933.69537 317.1
[M]+ 912.72015 319.4
[M]- 912.72125 319.4
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.