CID 131762241

Tracylglycerol(22:1/24:0/22:4)

Structural Information

Molecular Formula
C71H128O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C71H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h17,20,26-27,29-30,36,39,45,48,68H,4-16,18-19,21-25,28,31-35,37-38,40-44,46-47,49-67H2,1-3H3/b20-17-,29-26-,30-27-,39-36-,48-45-/t68-/m1/s1
InChIKey
MYNUSEKIHGSZPG-LZQBGYHSSA-N
Compound name
[(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-docos-13-enoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1076.9711 Da
Monoisotopic Mass

28.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.9784 362.9
[M+Na]+ 1099.9603 362.2
[M+NH4]+ 1095.0049 364.6
[M+K]+ 1115.9343 368.5
[M-H]- 1075.9638 342.9
[M+Na-2H]- 1097.9458 353.5
[M]+ 1076.9706 359.0
[M]- 1076.9716 359.0
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.