CID 5388883

2s,3r-didecanoyl-docosane-2,3-diol

Structural Information

Molecular Formula
C42H82O4
SMILES
CCCCCCCCCCCCCCCCCCC[C@H]([C@H](C)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChI
InChI=1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1
InChIKey
HUAWYSBBXLTGLE-IOLBBIBUSA-N
Compound name
[(2S,3R)-3-decanoyloxydocosan-2-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.62134 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.62862 274.7
[M+Na]+ 673.61056 280.2
[M-H]- 649.61406 259.6
[M+NH4]+ 668.65516 279.7
[M+K]+ 689.58450 284.8
[M+H-H2O]+ 633.61860 275.8
[M+HCOO]- 695.61954 273.5
[M+CH3COO]- 709.63519 278.9
[M+Na-2H]- 671.59601 257.6
[M]+ 650.62079 275.4
[M]- 650.62189 275.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.