CID 131772762

Tg(21:0/13:0/14:0)

Structural Information

Molecular Formula
C51H98O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-30-33-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-31-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-32-29-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m1/s1
InChIKey
XILPNGFEAOATCA-QSCHNALKSA-N
Compound name
[(2R)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

806.7363 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.74358 311.3
[M+Na]+ 829.72552 310.3
[M+NH4]+ 824.77012 313.6
[M+K]+ 845.69946 313.4
[M-H]- 805.72902 293.8
[M+Na-2H]- 827.71097 305.9
[M]+ 806.73575 307.3
[M]- 806.73685 307.3
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.