CID 131766263

1-eicosapentaenoyl-2-g-linolenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C63H94O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H94O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,31,33-35,37-38,41-43,45-47,50,60H,4-6,9,12-15,22-24,30,32,36,39-40,44,48-49,51-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,45-42-,46-43-,50-47-/t60-/m0/s1
InChIKey
OCSMTLDGPLRUEZ-SGCJXJOISA-N
Compound name
[(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

946.705 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.712276 318.8
[M+Na]+ 969.694218 328.9
[M-H]- 945.697724 309.6
[M+NH4]+ 964.738823 329.9
[M+K]+ 985.668158 334.7
[M+H-H2O]+ 929.702260 319.0
[M+HCOO]- 991.703201 322.6
[M+CH3COO]- 1005.718851 319.8
[M+Na-2H]- 967.679666 300.3
[M]+ 946.70445142 318.7
[M]- 946.70554858 318.7
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.