CID 131774298

Tg(i-21:0/19:0/8:0)

Structural Information

Molecular Formula
C51H98O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C51H98O6/c1-5-7-9-11-12-13-14-15-16-19-23-26-29-32-36-40-44-51(54)57-48(45-55-49(52)42-38-33-10-8-6-2)46-56-50(53)43-39-35-31-28-25-22-20-17-18-21-24-27-30-34-37-41-47(3)4/h47-48H,5-46H2,1-4H3/t48-/m1/s1
InChIKey
JIQCJENUICGBHL-QSCHNALKSA-N
Compound name
[(2R)-2-nonadecanoyloxy-3-octanoyloxypropyl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

806.7363 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.74358 312.2
[M+Na]+ 829.72552 311.1
[M+NH4]+ 824.77012 315.3
[M+K]+ 845.69946 314.2
[M-H]- 805.72902 295.8
[M+Na-2H]- 827.71097 307.0
[M]+ 806.73575 308.5
[M]- 806.73685 308.5
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.