CID 131757800

Tracylglycerol(22:0/22:6/22:0)

Structural Information

Molecular Formula
C69H122O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H122O6/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/h9,12,18,21,27,30,36,39,45,48,54,57,66H,4-8,10-11,13-17,19-20,22-26,28-29,31-35,37-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b12-9-,21-18-,30-27-,39-36-,48-45-,57-54-
InChIKey
ZXZHJGAHVNWITN-OQDIJMFHSA-N
Compound name
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1046.9242 Da
Monoisotopic Mass

27.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.9315 346.2
[M+Na]+ 1069.9134 350.7
[M-H]- 1045.9169 328.3
[M+NH4]+ 1064.9580 354.9
[M+K]+ 1085.8874 362.7
[M+H-H2O]+ 1029.9215 345.7
[M+HCOO]- 1091.9224 341.4
[M+CH3COO]- 1105.9381 341.6
[M+Na-2H]- 1067.8989 322.3
[M]+ 1046.9237 349.0
[M]- 1046.9247 349.0
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.