CID 514037

Chembl3248900

Structural Information

Molecular Formula
C17H22O5
SMILES
CCC(=O)C(CCCOC1=CC2=C(C=C1)OCO2)C(=O)CC
InChI
InChI=1S/C17H22O5/c1-3-14(18)13(15(19)4-2)6-5-9-20-12-7-8-16-17(10-12)22-11-21-16/h7-8,10,13H,3-6,9,11H2,1-2H3
InChIKey
CCFGIWJWHQTZNT-UHFFFAOYSA-N
Compound name
4-[3-(1,3-benzodioxol-5-yloxy)propyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

306.14673 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.154006 174.2
[M+Na]+ 329.135948 178.9
[M-H]- 305.139454 179.0
[M+NH4]+ 324.180553 188.8
[M+K]+ 345.109888 179.5
[M+H-H2O]+ 289.143990 168.0
[M+HCOO]- 351.144931 191.7
[M+CH3COO]- 365.160581 205.7
[M+Na-2H]- 327.121396 175.4
[M]+ 306.14618142 180.5
[M]- 306.14727858 180.5
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