CID 131762717

Tracylglycerol(24:1/24:0/20:5)

Structural Information

Molecular Formula
C71H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27-28,30,42,45,51,54,68H,4-8,10-11,13-17,19-20,22-24,26,29,31-41,43-44,46-50,52-53,55-67H2,1-3H3/b12-9-,21-18-,28-25-,30-27-,45-42-,54-51-/t68-/m1/s1
InChIKey
LLJFKZXZJQXHLJ-KHIMWZBKSA-N
Compound name
[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1074.9554 Da
Monoisotopic Mass

28.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.9627 351.4
[M+Na]+ 1097.9446 355.6
[M-H]- 1073.9481 332.8
[M+NH4]+ 1092.9892 360.1
[M+K]+ 1113.9186 368.4
[M+H-H2O]+ 1057.9527 350.8
[M+HCOO]- 1119.9536 345.9
[M+CH3COO]- 1133.9693 346.2
[M+Na-2H]- 1095.9301 326.9
[M]+ 1074.9549 354.5
[M]- 1074.9559 354.5
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.