CID 131764655

1-arachidonoyl-2-pentadecanoyl-3-eicosapentaenoyl-glycerol

Structural Information

Molecular Formula
C58H94O6
SMILES
CCCCCCCCCCCCCCC(=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/C58H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-38-41-44-47-50-56(59)62-53-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,31-34,38-39,41-42,55H,4-6,8-9,11-15,18,21-24,29-30,35-37,40,43-54H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,41-38-,42-39-/t55-/m1/s1
InChIKey
CSXCONPVXJJKDS-IGPLQVKJSA-N
Compound name
[(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

886.705 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.71228 316.6
[M+Na]+ 909.69422 318.9
[M+NH4]+ 904.73882 318.6
[M+K]+ 925.66816 322.2
[M-H]- 885.69772 303.7
[M+Na-2H]- 907.67967 312.7
[M]+ 886.70445 314.6
[M]- 886.70555 314.6
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.