CID 131761796

1-meadoyl-2-oleoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C63H102O6
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H102O6/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/h7,10,16,19,25-29,31,33-35,37-38,41,43,46-47,50,60H,4-6,8-9,11-15,17-18,20-24,30,32,36,39-40,42,44-45,48-49,51-59H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,46-43-,50-47-/t60-/m0/s1
InChIKey
WNTXQOREERQHJA-NECXREMISA-N
Compound name
[(2S)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (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

954.76764 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.77492 330.8
[M+Na]+ 977.75686 333.1
[M+NH4]+ 972.80146 332.8
[M+K]+ 993.73080 337.1
[M-H]- 953.76036 317.1
[M+Na-2H]- 975.74231 325.8
[M]+ 954.76709 328.8
[M]- 954.76819 328.8
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.