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]+ 373.25848 193.1
[M+Na]+ 395.24042 199.9
[M-H]- 371.24392 190.9
[M+NH4]+ 390.28502 200.8
[M+K]+ 411.21436 195.7
[M+H-H2O]+ 355.24846 187.4
[M+HCOO]- 417.24940 204.7
[M+CH3COO]- 431.26505 219.4
[M+Na-2H]- 393.22587 192.1
[M]+ 372.25065 197.1
[M]- 372.25175 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.