CID 131766025

Tg(18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C61H90O6
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H90O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-33,36,38-41,43,45,48,58H,4-6,13-15,22-24,29,34-35,37,42,44,46-47,49-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-,41-38-,43-40-,48-45-/t58-/m0/s1
InChIKey
DCTZSWXMVVFPRJ-WDVGZMHASA-N
Compound name
[(2S)-2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

918.67377 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.68105 317.0
[M+Na]+ 941.66299 321.3
[M+NH4]+ 936.70759 319.2
[M+K]+ 957.63693 324.3
[M-H]- 917.66649 307.1
[M+Na-2H]- 939.64844 314.3
[M]+ 918.67322 316.3
[M]- 918.67432 316.3
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.