CID 131758086

1-lignoceroyl-2-vaccenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C67H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-38-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,29,34,36,41,44,50,53,64H,4-7,9-10,12-16,18-19,22-23,25,27-28,30-33,35,37-40,42-43,45-49,51-52,54-63H2,1-3H3/b11-8-,20-17-,24-21-,29-26-,36-34-,44-41-,53-50-/t64-/m1/s1
InChIKey
TXOGYBKBKXIUOH-MRWRPSDGSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1016.8772 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.8845 348.2
[M+Na]+ 1039.8664 348.8
[M+NH4]+ 1034.9110 350.0
[M+K]+ 1055.8404 354.0
[M-H]- 1015.8699 330.9
[M+Na-2H]- 1037.8519 340.7
[M]+ 1016.8767 345.1
[M]- 1016.8777 345.1
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.