CID 131778273

Tg(8:0/i-20:0/13:0)

Structural Information

Molecular Formula
C44H84O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C44H84O6/c1-5-7-9-11-12-13-21-24-28-32-36-43(46)49-39-41(38-48-42(45)35-31-26-10-8-6-2)50-44(47)37-33-29-25-22-19-17-15-14-16-18-20-23-27-30-34-40(3)4/h40-41H,5-39H2,1-4H3/t41-/m0/s1
InChIKey
CAIZQWJOHHFRCK-RWYGWLOXSA-N
Compound name
[(2S)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

708.6268 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.63408 289.6
[M+Na]+ 731.61602 289.1
[M+NH4]+ 726.66062 292.9
[M+K]+ 747.58996 290.9
[M-H]- 707.61952 275.5
[M+Na-2H]- 729.60147 286.6
[M]+ 708.62625 286.4
[M]- 708.62735 286.4
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.