CID 56940649

1-docosanoyl-2-11z-docosenoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C69H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C69H120O6/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/h7,10,16,19,25,28,33-34,36-37,43,46,52,55,66H,4-6,8-9,11-15,17-18,20-24,26-27,29-32,35,38-42,44-45,47-51,53-54,56-65H2,1-3H3/b10-7-,19-16-,28-25-,36-33-,37-34-,46-43-,55-52-/t66-/m0/s1
InChIKey
KPOKYXKLRYZIAA-HRUSYZEISA-N
Compound name
[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-docos-11-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1044.9084 Da
Monoisotopic Mass

26.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.9157 344.4
[M+Na]+ 1067.8976 349.5
[M-H]- 1043.9011 327.3
[M+NH4]+ 1062.9422 353.4
[M+K]+ 1083.8716 361.1
[M+H-H2O]+ 1027.9057 344.0
[M+HCOO]- 1089.9066 340.4
[M+CH3COO]- 1103.9223 340.8
[M+Na-2H]- 1065.8831 320.9
[M]+ 1044.9079 346.9
[M]- 1044.9089 346.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.