CID 131765147

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

Structural Information

Molecular Formula
C69H108O6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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\CCCCC
InChI
InChI=1S/C69H108O6/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/h7,10,16-21,25-30,34,36-37,39,43,45-46,48,52,54-55,57,66H,4-6,8-9,11-15,22-24,31-33,35,38,40-42,44,47,49-51,53,56,58-65H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,39-36-,46-43-,48-45-,55-52-,57-54-/t66-/m1/s1
InChIKey
GDWFJXGLAMBSLL-ZRIOCRDBSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1032.8146 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.8219 344.5
[M+Na]+ 1055.8038 347.5
[M+NH4]+ 1050.8484 346.5
[M+K]+ 1071.7778 352.1
[M-H]- 1031.8073 331.3
[M+Na-2H]- 1053.7893 338.9
[M]+ 1032.8141 343.0
[M]- 1032.8151 343.0
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.