CID 131815441

Tg(a-17:0/21:0/i-17:0)[rac]

Structural Information

Molecular Formula
C58H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C58H112O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-22-30-35-40-45-50-58(61)64-55(51-62-56(59)48-43-38-33-28-23-20-21-26-31-36-41-46-53(3)4)52-63-57(60)49-44-39-34-29-25-24-27-32-37-42-47-54(5)7-2/h53-55H,6-52H2,1-5H3/t54?,55-/m1/s1
InChIKey
DQDVTXNUMOWKEX-YAYDSLFLSA-N
Compound name
[(2R)-1-(14-methylhexadecanoyloxy)-3-(15-methylhexadecanoyloxy)propan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.8459 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.85318 326.4
[M+Na]+ 927.83512 330.1
[M-H]- 903.83862 310.7
[M+NH4]+ 922.87972 336.6
[M+K]+ 943.80906 341.6
[M+H-H2O]+ 887.84316 327.7
[M+HCOO]- 949.84410 315.5
[M+CH3COO]- 963.85975 322.1
[M+Na-2H]- 925.82057 304.5
[M]+ 904.84535 329.4
[M]- 904.84645 329.4
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.