CID 105857

Decanoic acid, 1,1'-(2-methyl-2-(((1-oxodecyl)oxy)methyl)-1,3-propanediyl) ester

Structural Information

Molecular Formula
C35H66O6
SMILES
CCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
InChI
InChI=1S/C35H66O6/c1-5-8-11-14-17-20-23-26-32(36)39-29-35(4,30-40-33(37)27-24-21-18-15-12-9-6-2)31-41-34(38)28-25-22-19-16-13-10-7-3/h5-31H2,1-4H3
InChIKey
GCEHDURERRQQCZ-UHFFFAOYSA-N
Compound name
[3-decanoyloxy-2-(decanoyloxymethyl)-2-methylpropyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

582.48596 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.49324 250.1
[M+Na]+ 605.47518 255.7
[M-H]- 581.47868 240.8
[M+NH4]+ 600.51978 257.0
[M+K]+ 621.44912 257.7
[M+H-H2O]+ 565.48322 250.1
[M+HCOO]- 627.48416 255.8
[M+CH3COO]- 641.49981 261.6
[M+Na-2H]- 603.46063 235.6
[M]+ 582.48541 252.7
[M]- 582.48651 252.7
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

patents stripe