CID 131765141

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

Structural Information

Molecular Formula
C69H110O6
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\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C69H110O6/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/h16-21,25-30,34,36-37,39,43,45-46,48,52,54-55,57,66H,4-15,22-24,31-33,35,38,40-42,44,47,49-51,53,56,58-65H2,1-3H3/b19-16-,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
MABORUDHBPPSJB-YDZXXTGBSA-N
Compound name
[(2S)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy]propyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1034.8302 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.8375 346.2
[M+Na]+ 1057.8194 348.8
[M+NH4]+ 1052.8640 348.2
[M+K]+ 1073.7934 353.5
[M-H]- 1033.8229 332.2
[M+Na-2H]- 1055.8049 340.1
[M]+ 1034.8297 344.4
[M]- 1034.8307 344.4
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.