CID 131807097

Tg(i-13:0/i-22:0/i-18:0)

Structural Information

Molecular Formula
C56H108O6
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C56H108O6/c1-50(2)42-36-30-24-19-15-11-9-7-8-10-12-18-22-28-35-41-47-56(59)62-53(49-61-55(58)46-40-34-29-23-26-32-38-44-52(5)6)48-60-54(57)45-39-33-27-21-17-14-13-16-20-25-31-37-43-51(3)4/h50-53H,7-49H2,1-6H3/t53-/m1/s1
InChIKey
ZVWXOMCKQAWOQE-IONAWPRUSA-N
Compound name
[(2R)-1-(11-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.8146 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.82188 329.4
[M+Na]+ 899.80382 327.8
[M+NH4]+ 894.84842 333.9
[M+K]+ 915.77776 332.0
[M-H]- 875.80732 313.8
[M+Na-2H]- 897.78927 323.2
[M]+ 876.81405 326.2
[M]- 876.81515 326.2
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.