CID 131801807

1-behenoyl-3-erucoyl-sn-glycerol

Structural Information

Molecular Formula
C47H90O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C47H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,45,48H,3-16,18,20-44H2,1-2H3/b19-17-/t45-/m0/s1
InChIKey
WDZBZNWYQXYAEQ-KMZFKOFHSA-N
Compound name
[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-hydroxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

734.67883 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.68611 293.3
[M+Na]+ 757.66805 293.1
[M+NH4]+ 752.71265 293.6
[M+K]+ 773.64199 294.9
[M-H]- 733.67155 275.6
[M+Na-2H]- 755.65350 288.9
[M]+ 734.67828 288.9
[M]- 734.67938 288.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.