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

1
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

patents stripe