CID 131778347

Tg(8:0/21:0/14:0)

Structural Information

Molecular Formula
C46H88O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C46H88O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-27-29-31-34-37-40-46(49)52-43(41-50-44(47)38-35-32-12-9-6-3)42-51-45(48)39-36-33-30-28-26-18-16-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1
InChIKey
CQOZEBMVJRXEDJ-QLKFWGTOSA-N
Compound name
[(2S)-1-octanoyloxy-3-tetradecanoyloxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

736.6581 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.66538 295.4
[M+Na]+ 759.64732 294.8
[M+NH4]+ 754.69192 297.8
[M+K]+ 775.62126 296.9
[M-H]- 735.65082 279.4
[M+Na-2H]- 757.63277 291.5
[M]+ 736.65755 291.7
[M]- 736.65865 291.7
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.