CID 131762112

1-meadoyl-2-docosahexaenoyl-3-docosadienoyl-glycerol

Structural Information

Molecular Formula
C67H108O6
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H108O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-30,34,37-38,41,43,46-47,50,52,55,64H,4-7,9-10,12-15,18,21-24,31-33,35-36,39-40,42,44-45,48-49,51,53-54,56-63H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,30-27-,37-34-,41-38-,46-43-,50-47-,55-52-/t64-/m0/s1
InChIKey
GBVRYDIYOAMAMA-NZTKQZHMSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1008.8146 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.8219 341.6
[M+Na]+ 1031.8038 344.0
[M+NH4]+ 1026.8484 343.6
[M+K]+ 1047.7778 348.6
[M-H]- 1007.8073 327.5
[M+Na-2H]- 1029.7893 335.8
[M]+ 1008.8141 339.7
[M]- 1008.8151 339.7
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.