CID 131775551

Tg(i-22:0/i-22:0/i-14:0)

Structural Information

Molecular Formula
C61H118O6
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C61H118O6/c1-55(2)47-41-35-29-23-19-15-11-7-9-13-17-21-25-32-38-44-50-59(62)65-53-58(54-66-60(63)51-45-39-33-28-27-31-37-43-49-57(5)6)67-61(64)52-46-40-34-26-22-18-14-10-8-12-16-20-24-30-36-42-48-56(3)4/h55-58H,7-54H2,1-6H3/t58-/m0/s1
InChIKey
UAIXIWJBLMIFCS-XKJQNMSGSA-N
Compound name
[(2S)-2-(20-methylhenicosanoyloxy)-3-(12-methyltridecanoyloxy)propyl] 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 334.0
[M+Na]+ 969.88202 337.8
[M-H]- 945.88552 318.8
[M+NH4]+ 964.92662 345.8
[M+K]+ 985.85596 350.9
[M+H-H2O]+ 929.89006 335.7
[M+HCOO]- 991.89100 319.7
[M+CH3COO]- 1005.9067 329.6
[M+Na-2H]- 967.86747 311.8
[M]+ 946.89225 337.8
[M]- 946.89335 337.8
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.