CID 131757690

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

Structural Information

Molecular Formula
C69H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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\CCCCC
InChI
InChI=1S/C69H120O6/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/h16,18-19,21,25,27-28,30,36,39,45,48,54,57,66H,4-15,17,20,22-24,26,29,31-35,37-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b19-16-,21-18-,28-25-,30-27-,39-36-,48-45-,57-54-/t66-/m1/s1
InChIKey
XKTHHCOQIQRDCH-MUXCYBINSA-N
Compound name
[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1044.9084 Da
Monoisotopic Mass

26.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.9157 354.1
[M+Na]+ 1067.8976 354.6
[M+NH4]+ 1062.9422 355.9
[M+K]+ 1083.8716 360.1
[M-H]- 1043.9011 336.3
[M+Na-2H]- 1065.8831 346.1
[M]+ 1044.9079 350.9
[M]- 1044.9089 350.9
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.