CID 131808049

Tg(14:0/i-16:0/i-14:0)

Structural Information

Molecular Formula
C47H90O6
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
InChI
InChI=1S/C47H90O6/c1-6-7-8-9-10-11-12-16-22-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-18-21-26-31-36-43(4)5)53-47(50)39-34-29-24-17-14-13-15-20-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
InChIKey
XMUSUGBWRMJSTR-SJARJILFSA-N
Compound name
[(2S)-1-(12-methyltridecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.67377 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.68105 300.1
[M+Na]+ 773.66299 299.3
[M+NH4]+ 768.70759 304.1
[M+K]+ 789.63693 301.7
[M-H]- 749.66649 286.2
[M+Na-2H]- 771.64844 296.4
[M]+ 750.67322 297.1
[M]- 750.67432 297.1
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.