CID 131760011

1-vaccenoyl-2-lignoceroyl-3-adrenoyl-glycerol

Structural Information

Molecular Formula
C67H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C67H120O6/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/h17,20-21,24,26,29,34,36,42,45,64H,4-16,18-19,22-23,25,27-28,30-33,35,37-41,43-44,46-63H2,1-3H3/b20-17-,24-21-,29-26-,36-34-,45-42-/t64-/m0/s1
InChIKey
WUPNWIUQLMXHHW-BPOMLTIESA-N
Compound name
[(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1020.9085 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.9158 351.3
[M+Na]+ 1043.8977 351.1
[M+NH4]+ 1038.9423 353.1
[M+K]+ 1059.8717 356.6
[M-H]- 1019.9012 332.5
[M+Na-2H]- 1041.8832 343.1
[M]+ 1020.9080 347.7
[M]- 1020.9090 347.7
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.