CID 514038

Chembl3248901

Structural Information

Molecular Formula
C18H24O5
SMILES
CCC(=O)C(CCCCOC1=CC2=C(C=C1)OCO2)C(=O)CC
InChI
InChI=1S/C18H24O5/c1-3-15(19)14(16(20)4-2)7-5-6-10-21-13-8-9-17-18(11-13)23-12-22-17/h8-9,11,14H,3-7,10,12H2,1-2H3
InChIKey
RRQYXBKOHNDJGZ-UHFFFAOYSA-N
Compound name
4-[4-(1,3-benzodioxol-5-yloxy)butyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

320.16238 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16966 179.1
[M+Na]+ 343.15160 183.3
[M-H]- 319.15510 183.6
[M+NH4]+ 338.19620 193.1
[M+K]+ 359.12554 183.6
[M+H-H2O]+ 303.15964 172.6
[M+HCOO]- 365.16058 196.2
[M+CH3COO]- 379.17623 208.6
[M+Na-2H]- 341.13705 179.7
[M]+ 320.16183 185.7
[M]- 320.16293 185.7
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.