CID 131765918

Tracylglycerol(18:4/24:0/22:6)

Structural Information

Molecular Formula
C67H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC/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/C67H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,34,36,38,42,44-45,47,51,54,64H,4-7,10,13-16,19,22-25,28,30-33,35,37,39-41,43,46,48-50,52-53,55-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,36-34-,38-27-,45-42-,47-44-,54-51-/t64-/m0/s1
InChIKey
BRZGIVPRDQHSMX-FRZUKHHRSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1010.83026 Da
Monoisotopic Mass

23.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.8375 334.4
[M+Na]+ 1033.8195 341.5
[M-H]- 1009.8230 320.4
[M+NH4]+ 1028.8641 344.2
[M+K]+ 1049.7934 350.8
[M+H-H2O]+ 993.82752 334.1
[M+HCOO]- 1055.8285 333.5
[M+CH3COO]- 1069.8441 333.4
[M+Na-2H]- 1031.8049 312.9
[M]+ 1010.8297 335.8
[M]- 1010.8308 335.8
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.