CID 131805451

Tg(a-13:0/i-14:0/i-19:0)[rac]

Structural Information

Molecular Formula
C49H94O6
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C49H94O6/c1-7-45(6)37-31-25-21-22-27-33-39-48(51)54-42-46(55-49(52)40-34-28-20-16-15-18-24-30-36-44(4)5)41-53-47(50)38-32-26-19-14-12-10-8-9-11-13-17-23-29-35-43(2)3/h43-46H,7-42H2,1-6H3/t45?,46-/m1/s1
InChIKey
UGMTXIFSHSIZEO-NTOMMRJQSA-N
Compound name
[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.705 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.71228 307.2
[M+Na]+ 801.69422 306.2
[M+NH4]+ 796.73882 312.0
[M+K]+ 817.66816 309.1
[M-H]- 777.69772 293.9
[M+Na-2H]- 799.67967 303.3
[M]+ 778.70445 304.5
[M]- 778.70555 304.5
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.