CID 131760182

1-vaccenoyl-2-nervonoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C67H114O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H114O6/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/h8,11,17,20-21,24-26,28-29,34,36,42,45,51,54,64H,4-7,9-10,12-16,18-19,22-23,27,30-33,35,37-41,43-44,46-50,52-53,55-63H2,1-3H3/b11-8-,20-17-,24-21-,28-25-,29-26-,36-34-,45-42-,54-51-/t64-/m0/s1
InChIKey
AJAANHLNDFNOLC-XUWBGAKNSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1014.8615 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.8688 346.6
[M+Na]+ 1037.8507 347.6
[M+NH4]+ 1032.8953 348.5
[M+K]+ 1053.8247 352.7
[M-H]- 1013.8542 330.1
[M+Na-2H]- 1035.8362 339.5
[M]+ 1014.8610 343.8
[M]- 1014.8620 343.8
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.