CID 3020491

85187-21-9

Structural Information

Molecular Formula
C17H30O4
SMILES
CCOC(=O)C(CCC1CCC(C1(C)C)C)C(=O)OCC
InChI
InChI=1S/C17H30O4/c1-6-20-15(18)14(16(19)21-7-2)11-10-13-9-8-12(3)17(13,4)5/h12-14H,6-11H2,1-5H3
InChIKey
UVELSJAJXCLTED-UHFFFAOYSA-N
Compound name
diethyl 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.21442 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.221696 173.9
[M+Na]+ 321.203638 178.3
[M-H]- 297.207144 176.5
[M+NH4]+ 316.248243 193.1
[M+K]+ 337.177578 177.6
[M+H-H2O]+ 281.211680 169.2
[M+HCOO]- 343.212621 191.8
[M+CH3COO]- 357.228271 205.6
[M+Na-2H]- 319.189086 170.5
[M]+ 298.21387142 178.0
[M]- 298.21496858 178.0
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.