CID 131763219

1-linoleoyl-2-vaccenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C61H100O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H100O6/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/h7,10,16-17,19-21,24-26,28,30-32,36,39,45,48,58H,4-6,8-9,11-15,18,22-23,27,29,33-35,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,31-30-,32-26-,39-36-,48-45-/t58-/m0/s1
InChIKey
NRDVYSIZCMNJBW-FXYUBBNPSA-N
Compound name
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (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

928.752 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.75928 326.2
[M+Na]+ 951.74122 328.3
[M+NH4]+ 946.78582 328.2
[M+K]+ 967.71516 332.1
[M-H]- 927.74472 312.4
[M+Na-2H]- 949.72667 321.4
[M]+ 928.75145 324.1
[M]- 928.75255 324.1
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.