CID 4118145

Triheneicosanoin

Structural Information

Molecular Formula
C66H128O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C66H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3
InChIKey
UTPJJAGAXCDLAG-UHFFFAOYSA-N
Compound name
2,3-di(henicosanoyloxy)propyl henicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

1016.97107 Da
Monoisotopic Mass

30.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.9783 350.9
[M+Na]+ 1039.9603 352.2
[M-H]- 1015.9638 329.1
[M+NH4]+ 1035.0049 357.8
[M+K]+ 1055.9342 365.8
[M+H-H2O]+ 999.96833 350.3
[M+HCOO]- 1061.9693 342.0
[M+CH3COO]- 1075.9849 339.8
[M+Na-2H]- 1037.9457 324.8
[M]+ 1016.9705 354.3
[M]- 1016.9716 354.3
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

patents stripe