CID 131774758

Tg(a-21:0/i-22:0/i-14:0)[rac]

Structural Information

Molecular Formula
C60H116O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C60H116O6/c1-7-56(6)48-42-36-30-23-19-15-12-13-16-20-24-31-37-43-49-58(61)64-52-57(53-65-59(62)50-44-38-32-27-26-29-35-41-47-55(4)5)66-60(63)51-45-39-33-25-21-17-11-9-8-10-14-18-22-28-34-40-46-54(2)3/h54-57H,7-53H2,1-6H3/t56?,57-/m0/s1
InChIKey
IRJLPKVIYOOPLU-WAIPXTBSSA-N
Compound name
[(2S)-1-(18-methylicosanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

932.8772 Da
Monoisotopic Mass

25.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.88448 341.5
[M+Na]+ 955.86642 339.6
[M+NH4]+ 950.91102 346.0
[M+K]+ 971.84036 344.6
[M-H]- 931.86992 324.8
[M+Na-2H]- 953.85187 334.2
[M]+ 932.87665 338.1
[M]- 932.87775 338.1
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.