CID 131774183

Tg(i-21:0/21:0/13:0)

Structural Information

Molecular Formula
C58H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-18-19-20-21-24-28-31-35-39-43-47-51-58(61)64-55(52-62-56(59)49-45-41-37-33-16-14-12-10-8-6-2)53-63-57(60)50-46-42-38-34-30-27-25-22-23-26-29-32-36-40-44-48-54(3)4/h54-55H,5-53H2,1-4H3/t55-/m1/s1
InChIKey
JUIHLHWJAUWOAV-KZRJWCEASA-N
Compound name
[(2R)-1-(19-methylicosanoyloxy)-3-tridecanoyloxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

904.8459 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.85318 327.4
[M+Na]+ 927.83512 330.5
[M-H]- 903.83862 310.0
[M+NH4]+ 922.87972 335.8
[M+K]+ 943.80906 341.4
[M+H-H2O]+ 887.84316 328.0
[M+HCOO]- 949.84410 318.8
[M+CH3COO]- 963.85975 321.7
[M+Na-2H]- 925.82057 304.6
[M]+ 904.84535 329.9
[M]- 904.84645 329.9
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.