CID 131754096

Tg(15:0/14:0/15:0)

Structural Information

Molecular Formula
C47H90O6
SMILES
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C47H90O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-45(48)51-42-44(53-47(50)41-38-35-32-29-24-21-18-15-12-9-6-3)43-52-46(49)40-37-34-31-28-26-23-20-17-14-11-8-5-2/h44H,4-43H2,1-3H3
InChIKey
MLEFRDDBNGCWLN-UHFFFAOYSA-N
Compound name
(3-pentadecanoyloxy-2-tetradecanoyloxypropyl) pentadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

750.67377 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.68105 294.4
[M+Na]+ 773.66299 298.7
[M-H]- 749.66649 279.5
[M+NH4]+ 768.70759 301.2
[M+K]+ 789.63693 304.7
[M+H-H2O]+ 733.67103 295.4
[M+HCOO]- 795.67197 292.2
[M+CH3COO]- 809.68762 293.8
[M+Na-2H]- 771.64844 275.0
[M]+ 750.67322 295.6
[M]- 750.67432 295.6
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

patents stripe