CID 131764641

1-arachidonoyl-2-myristoyl-3-osbondoyl-glycerol

Structural Information

Molecular Formula
C59H96O6
SMILES
CCCCCCCCCCCCCC(=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\CCCCC
InChI
InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,29,31-32,34-35,38-39,42-43,46,56H,4-15,18,21-23,28,30,33,36-37,40-41,44-45,47-55H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,31-29-,34-32-,38-35-,42-39-,46-43-/t56-/m0/s1
InChIKey
PVWLIUKXMYHSER-URGFWJIKSA-N
Compound name
[(2S)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

900.7207 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.72798 319.8
[M+Na]+ 923.70992 322.1
[M+NH4]+ 918.75452 321.9
[M+K]+ 939.68386 325.5
[M-H]- 899.71342 306.6
[M+Na-2H]- 921.69537 315.6
[M]+ 900.72015 317.8
[M]- 900.72125 317.8
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.