CID 131774763

Tg(i-21:0/i-22:0/i-15:0)

Structural Information

Molecular Formula
C61H118O6
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
InChI
InChI=1S/C61H118O6/c1-55(2)47-41-35-29-23-18-14-10-7-8-12-17-21-27-34-40-46-52-61(64)67-58(54-66-60(63)51-45-39-33-28-22-25-31-37-43-49-57(5)6)53-65-59(62)50-44-38-32-26-20-16-13-9-11-15-19-24-30-36-42-48-56(3)4/h55-58H,7-54H2,1-6H3/t58-/m0/s1
InChIKey
XRPWMHQMIGNLNT-XKJQNMSGSA-N
Compound name
[(2S)-1-(19-methylicosanoyloxy)-3-(13-methyltetradecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

946.8928 Da
Monoisotopic Mass

26.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.90008 344.5
[M+Na]+ 969.88202 342.5
[M+NH4]+ 964.92662 349.0
[M+K]+ 985.85596 347.7
[M-H]- 945.88552 327.4
[M+Na-2H]- 967.86747 336.9
[M]+ 946.89225 341.0
[M]- 946.89335 341.0
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.