CID 131775976

Tg(i-22:0/14:0/13:0)

Structural Information

Molecular Formula
C52H100O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C52H100O6/c1-5-7-9-11-13-15-23-29-33-37-41-45-52(55)58-49(46-56-50(53)43-39-35-31-27-16-14-12-10-8-6-2)47-57-51(54)44-40-36-32-28-25-22-20-18-17-19-21-24-26-30-34-38-42-48(3)4/h48-49H,5-47H2,1-4H3/t49-/m1/s1
InChIKey
PWRPBDVZUFBLSS-ANFMRNGASA-N
Compound name
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

820.752 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.75928 315.3
[M+Na]+ 843.74122 314.1
[M+NH4]+ 838.78582 318.4
[M+K]+ 859.71516 317.5
[M-H]- 819.74472 298.6
[M+Na-2H]- 841.72667 309.8
[M]+ 820.75145 311.6
[M]- 820.75255 311.6
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

No patent data available for this compound.