CID 131772001

Tg(i-20:0/17:0/a-21:0)

Structural Information

Molecular Formula
C61H118O6
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C61H118O6/c1-6-8-9-10-11-12-13-14-21-28-33-38-43-48-53-61(64)67-58(54-65-59(62)51-46-41-36-31-26-22-17-15-19-24-29-34-39-44-49-56(3)4)55-66-60(63)52-47-42-37-32-27-23-18-16-20-25-30-35-40-45-50-57(5)7-2/h56-58H,6-55H2,1-5H3/t57?,58-/m0/s1
InChIKey
UPJIBFLJKWIMIS-ISBVVKTBSA-N
Compound name
[(2S)-2-heptadecanoyloxy-3-(18-methylnonadecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

946.8928 Da
Monoisotopic Mass

26.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.90008 343.6
[M+Na]+ 969.88202 341.6
[M+NH4]+ 964.92662 347.3
[M+K]+ 985.85596 346.8
[M-H]- 945.88552 325.3
[M+Na-2H]- 967.86747 335.8
[M]+ 946.89225 339.7
[M]- 946.89335 339.7
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.