CID 131766259

Tracylglycerol(20:5/24:1/22:6)

Structural Information

Molecular Formula
C69H110O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-42-45-48-51-54-57-60-63-69(72)75-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)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/h8-9,11-12,17-18,20-21,25-30,35,38,40,43-44,47,49,52-53,56,66H,4-7,10,13-16,19,22-24,31-34,36-37,39,41-42,45-46,48,50-51,54-55,57-65H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,38-35-,43-40-,47-44-,52-49-,56-53-/t66-/m0/s1
InChIKey
DGGWWFFMJVBOKM-TYCBQPRCSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1034.8302 Da
Monoisotopic Mass

22.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.8375 336.8
[M+Na]+ 1057.8194 344.8
[M-H]- 1033.8229 323.8
[M+NH4]+ 1052.8640 347.2
[M+K]+ 1073.7934 354.0
[M+H-H2O]+ 1017.8275 336.5
[M+HCOO]- 1079.8284 336.9
[M+CH3COO]- 1093.8441 336.3
[M+Na-2H]- 1055.8049 315.6
[M]+ 1034.8297 338.2
[M]- 1034.8307 338.2
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.