CID 131817168

Tg(i-18:0/20:0/i-19:0)

Structural Information

Molecular Formula
C60H116O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C60H116O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-27-32-37-42-47-52-60(63)66-57(54-65-59(62)51-46-41-36-31-26-22-21-24-29-34-39-44-49-56(4)5)53-64-58(61)50-45-40-35-30-25-20-17-18-23-28-33-38-43-48-55(2)3/h55-57H,6-54H2,1-5H3/t57-/m1/s1
InChIKey
LYEHJTZWKPVFPA-ODEQYEIHSA-N
Compound name
[(2R)-1-(16-methylheptadecanoyloxy)-3-(17-methyloctadecanoyloxy)propan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.8772 Da
Monoisotopic Mass

26.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.88448 332.2
[M+Na]+ 955.86642 335.6
[M-H]- 931.86992 315.8
[M+NH4]+ 950.91102 342.4
[M+K]+ 971.84036 347.8
[M+H-H2O]+ 915.87446 333.3
[M+HCOO]- 977.87540 320.6
[M+CH3COO]- 991.89105 326.9
[M+Na-2H]- 953.85187 309.6
[M]+ 932.87665 335.4
[M]- 932.87775 335.4
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.