CID 131770963

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

Structural Information

Molecular Formula
C49H94O6
SMILES
CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C49H94O6/c1-6-7-8-9-10-11-19-25-31-36-41-49(52)55-46(43-54-48(51)40-35-30-26-21-23-28-33-38-45(4)5)42-53-47(50)39-34-29-24-20-17-15-13-12-14-16-18-22-27-32-37-44(2)3/h44-46H,6-43H2,1-5H3/t46-/m0/s1
InChIKey
BAQCGIKGCPRBLQ-DXQCBLCSSA-N
Compound name
[(2S)-3-(11-methyldodecanoyloxy)-2-tridecanoyloxypropyl] 18-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

778.705 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.71228 306.5
[M+Na]+ 801.69422 305.6
[M+NH4]+ 796.73882 310.5
[M+K]+ 817.66816 308.4
[M-H]- 777.69772 292.0
[M+Na-2H]- 799.67967 302.3
[M]+ 778.70445 303.4
[M]- 778.70555 303.4
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.