CID 131758470

1-lignoceroyl-2-eicsoatetraenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C65H120O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H120O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,38,41,63H,4-7,9-10,12-16,18-19,21-25,27-28,30-37,39-40,42-62H2,1-3H3/b11-8-,20-17-,29-26-,41-38-/t63-/m1/s1
InChIKey
ZUTXPGZQKACYGD-ZUZSMNGXSA-N
Compound name
[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

980.9136 Da
Monoisotopic Mass

26.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.92088 339.1
[M+Na]+ 1003.9028 342.4
[M-H]- 979.90632 317.9
[M+NH4]+ 998.94742 344.4
[M+K]+ 1019.8768 353.8
[M+H-H2O]+ 963.91086 338.0
[M+HCOO]- 1025.9118 335.5
[M+CH3COO]- 1039.9275 333.5
[M+Na-2H]- 1001.8883 314.6
[M]+ 980.91305 340.8
[M]- 980.91415 340.8
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.