CID 131765682

1-osbondoyl-2-docosahexaenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C69H100O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,34-39,43-48,52-57,66H,4-6,8,11,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54-/t66-/m1/s1
InChIKey
BORRTOFFOWGFIB-GPVQMKAZSA-N
Compound name
[(2S)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1024.752 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.759276 331.5
[M+Na]+ 1047.741218 342.5
[M-H]- 1023.744724 322.6
[M+NH4]+ 1042.785823 343.6
[M+K]+ 1063.715158 349.2
[M+H-H2O]+ 1007.749260 331.4
[M+HCOO]- 1069.750201 335.7
[M+CH3COO]- 1083.765851 331.6
[M+Na-2H]- 1045.726666 312.5
[M]+ 1024.75145142 331.8
[M]- 1024.75254858 331.8
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.