CID 131773475

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

Structural Information

Molecular Formula
C46H88O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C46H88O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-33-37-44(47)50-40-43(52-46(49)39-35-28-10-8-6-2)41-51-45(48)38-34-31-27-24-23-25-29-32-36-42(3)4/h42-43H,5-41H2,1-4H3/t43-/m0/s1
InChIKey
VLDXOMVZTBDFFH-QLKFWGTOSA-N
Compound name
[(2S)-3-(12-methyltridecanoyloxy)-2-octanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

736.6581 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.66538 296.1
[M+Na]+ 759.64732 295.5
[M+NH4]+ 754.69192 299.4
[M+K]+ 775.62126 297.7
[M-H]- 735.65082 281.4
[M+Na-2H]- 757.63277 292.5
[M]+ 736.65755 292.8
[M]- 736.65865 292.8
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.