CID 131813015

Tg(16:0/21:0/17:0)

Structural Information

Molecular Formula
C57H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3/t54-/m0/s1
InChIKey
GSCRKNKIAZPPHF-XSMLMOGHSA-N
Compound name
[(2S)-1-heptadecanoyloxy-3-hexadecanoyloxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.83026 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.83754 329.8
[M+Na]+ 913.81948 328.2
[M+NH4]+ 908.86408 331.9
[M+K]+ 929.79342 332.5
[M-H]- 889.82298 310.3
[M+Na-2H]- 911.80493 322.5
[M]+ 890.82971 325.4
[M]- 890.83081 325.4
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.