CID 131772594

Tg(21:0/8:0/12:0)

Structural Information

Molecular Formula
C44H84O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC
InChI
InChI=1S/C44H84O6/c1-4-7-10-13-15-17-18-19-20-21-22-23-24-25-27-29-32-34-37-43(46)49-40-41(50-44(47)38-35-30-12-9-6-3)39-48-42(45)36-33-31-28-26-16-14-11-8-5-2/h41H,4-40H2,1-3H3/t41-/m1/s1
InChIKey
QEWQGZILQMEYBH-VQJSHJPSSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-octanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

708.6268 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.63408 288.9
[M+Na]+ 731.61602 288.4
[M+NH4]+ 726.66062 291.4
[M+K]+ 747.58996 290.2
[M-H]- 707.61952 273.6
[M+Na-2H]- 729.60147 285.6
[M]+ 708.62625 285.3
[M]- 708.62735 285.3
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

No patent data available for this compound.