CID 514039

Chembl3248902

Structural Information

Molecular Formula
C19H26O5
SMILES
CCC(=O)C(CCCCCOC1=CC2=C(C=C1)OCO2)C(=O)CC
InChI
InChI=1S/C19H26O5/c1-3-16(20)15(17(21)4-2)8-6-5-7-11-22-14-9-10-18-19(12-14)24-13-23-18/h9-10,12,15H,3-8,11,13H2,1-2H3
InChIKey
MGZGITSQAOWPQX-UHFFFAOYSA-N
Compound name
4-[5-(1,3-benzodioxol-5-yloxy)pentyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.178 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.18528 183.9
[M+Na]+ 357.16722 187.7
[M-H]- 333.17072 188.2
[M+NH4]+ 352.21182 197.3
[M+K]+ 373.14116 187.8
[M+H-H2O]+ 317.17526 177.3
[M+HCOO]- 379.17620 200.7
[M+CH3COO]- 393.19185 211.5
[M+Na-2H]- 355.15267 183.9
[M]+ 334.17745 190.9
[M]- 334.17855 190.9
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

No patent data available for this compound.