CID 131763628

1-g-linolenoyl-2-vaccenoyl-3-osbondoyl-glycerol

Structural Information

Molecular Formula
C61H100O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
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/h16-17,19-21,24-26,28,30-32,36,38-39,41,45,48,58H,4-15,18,22-23,27,29,33-35,37,40,42-44,46-47,49-57H2,1-3H3/b19-16-,20-17-,24-21-,28-25-,31-30-,32-26-,39-36-,41-38-,48-45-/t58-/m0/s1
InChIKey
CMEJZAFNXFWFGZ-PSDHQVABSA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
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 319.6
[M+Na]+ 951.74122 327.1
[M-H]- 927.74472 307.0
[M+NH4]+ 946.78582 329.2
[M+K]+ 967.71516 334.5
[M+H-H2O]+ 911.74926 319.8
[M+HCOO]- 973.75020 320.0
[M+CH3COO]- 987.76585 319.8
[M+Na-2H]- 949.72667 299.6
[M]+ 928.75145 320.3
[M]- 928.75255 320.3
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.