CID 131774981

Tg(21:0/22:0/i-14:0)

Structural Information

Molecular Formula
C60H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C60H116O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-45-49-53-60(63)66-57(55-65-59(62)52-48-44-40-37-36-38-42-46-50-56(3)4)54-64-58(61)51-47-43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h56-57H,5-55H2,1-4H3/t57-/m0/s1
InChIKey
KSVKWBSKVIIVTC-SMWREMLRSA-N
Compound name
[(2S)-1-henicosanoyloxy-3-(12-methyltridecanoyloxy)propan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

932.8772 Da
Monoisotopic Mass

26.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.88448 339.7
[M+Na]+ 955.86642 337.8
[M+NH4]+ 950.91102 342.6
[M+K]+ 971.84036 342.7
[M-H]- 931.86992 320.5
[M+Na-2H]- 953.85187 331.9
[M]+ 932.87665 335.5
[M]- 932.87775 335.5
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.