CID 131765508

1-osbondoyl-2-lignoceroyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C67H122O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C67H122O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-65(63-70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)64-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,35,37,42,45,51,54,65H,4-16,18-19,21-25,27-28,30-34,36,38-41,43-44,46-50,52-53,55-64H2,1-3H3/b20-17-,29-26-,37-35-,45-42-,54-51-/t65-/m1/s1
InChIKey
YBESYSZMNDNOKA-PUBUABHRSA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1006.9292 Da
Monoisotopic Mass

27.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.9365 342.5
[M+Na]+ 1029.9184 346.0
[M-H]- 1005.9219 321.4
[M+NH4]+ 1024.9630 348.1
[M+K]+ 1045.8924 357.8
[M+H-H2O]+ 989.92646 341.2
[M+HCOO]- 1051.9274 339.1
[M+CH3COO]- 1065.9431 337.3
[M+Na-2H]- 1027.9039 317.8
[M]+ 1006.9287 344.3
[M]- 1006.9297 344.3
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.