CID 131757603

Tracylglycerol(22:0/20:3n6/22:2)

Structural Information

Molecular Formula
C67H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,40,43,64H,4-15,17,20,22-24,26,29,31-39,41-42,44-63H2,1-3H3/b19-16-,21-18-,28-25-,30-27-,43-40-/t64-/m1/s1
InChIKey
CPRDOXJZLAUHOY-CTQOOBEISA-N
Compound name
[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1020.9085 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.9158 342.8
[M+Na]+ 1043.8977 347.0
[M-H]- 1019.9012 324.8
[M+NH4]+ 1038.9423 351.2
[M+K]+ 1059.8717 358.7
[M+H-H2O]+ 1003.9058 342.4
[M+HCOO]- 1065.9067 337.8
[M+CH3COO]- 1079.9224 337.9
[M+Na-2H]- 1041.8832 319.0
[M]+ 1020.9080 345.4
[M]- 1020.9090 345.4
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.