CID 3085643

Pentanoic acid, 3-(2,2-dimethyl-1-oxo-3-((1-oxopentyl)oxy)propoxy)-2,2-dimethylpropyl ester

Structural Information

Molecular Formula
C20H36O6
SMILES
CCCCC(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)CCCC
InChI
InChI=1S/C20H36O6/c1-7-9-11-16(21)24-13-19(3,4)14-26-18(23)20(5,6)15-25-17(22)12-10-8-2/h7-15H2,1-6H3
InChIKey
WIAWMBFCOXRNOS-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3-pentanoyloxypropyl) 2,2-dimethyl-3-pentanoyloxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.2512 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.258476 193.1
[M+Na]+ 395.240418 199.9
[M-H]- 371.243924 190.9
[M+NH4]+ 390.285023 200.8
[M+K]+ 411.214358 195.7
[M+H-H2O]+ 355.248460 187.4
[M+HCOO]- 417.249401 204.6
[M+CH3COO]- 431.265051 219.4
[M+Na-2H]- 393.225866 192.1
[M]+ 372.25065142 197.1
[M]- 372.25174858 197.1
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.