CID 131764656

1-arachidonoyl-2-pentadecanoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C60H98O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C60H98O6/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/h7,10,16-17,19-20,25-28,30,32-33,35-36,39-40,43,57H,4-6,8-9,11-15,18,21-24,29,31,34,37-38,41-42,44-56H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,32-30-,35-33-,39-36-,43-40-/t57-/m0/s1
InChIKey
CARULNZCBHWGLE-YXMOODKNSA-N
Compound name
[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

914.7363 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.74358 323.0
[M+Na]+ 937.72552 325.2
[M+NH4]+ 932.77012 325.1
[M+K]+ 953.69946 328.8
[M-H]- 913.72902 309.5
[M+Na-2H]- 935.71097 318.5
[M]+ 914.73575 321.0
[M]- 914.73685 321.0
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.