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]+ 321.169656 179.1
[M+Na]+ 343.151598 183.3
[M-H]- 319.155104 183.6
[M+NH4]+ 338.196203 193.1
[M+K]+ 359.125538 183.6
[M+H-H2O]+ 303.159640 172.6
[M+HCOO]- 365.160581 196.2
[M+CH3COO]- 379.176231 208.6
[M+Na-2H]- 341.137046 179.7
[M]+ 320.16183142 185.7
[M]- 320.16292858 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

literature stripe

Patent stripe

patents stripe