CID 105858

Octanoic acid, 1,1'-(2-methyl-2-(((1-oxooctyl)oxy)methyl)-1,3-propanediyl) ester

Structural Information

Molecular Formula
C29H54O6
SMILES
CCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI
InChI=1S/C29H54O6/c1-5-8-11-14-17-20-26(30)33-23-29(4,24-34-27(31)21-18-15-12-9-6-2)25-35-28(32)22-19-16-13-10-7-3/h5-25H2,1-4H3
InChIKey
YGVPUMJJMNBLAR-UHFFFAOYSA-N
Compound name
[2-methyl-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

498.39203 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.39931 229.0
[M+Na]+ 521.38125 235.6
[M-H]- 497.38475 221.9
[M+NH4]+ 516.42585 236.1
[M+K]+ 537.35519 235.1
[M+H-H2O]+ 481.38929 229.7
[M+HCOO]- 543.39023 237.1
[M+CH3COO]- 557.40588 244.8
[M+Na-2H]- 519.36670 217.1
[M]+ 498.39148 231.8
[M]- 498.39258 231.8
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

patents stripe