CID 514041

Chembl3248904

Structural Information

Molecular Formula
C21H30O5
SMILES
CCC(=O)C(CCCCCCCOC1=CC2=C(C=C1)OCO2)C(=O)CC
InChI
InChI=1S/C21H30O5/c1-3-18(22)17(19(23)4-2)10-8-6-5-7-9-13-24-16-11-12-20-21(14-16)26-15-25-20/h11-12,14,17H,3-10,13,15H2,1-2H3
InChIKey
GLUPDSNEUYTBFM-UHFFFAOYSA-N
Compound name
4-[7-(1,3-benzodioxol-5-yloxy)heptyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

362.20932 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21660 193.5
[M+Na]+ 385.19854 196.4
[M-H]- 361.20204 197.4
[M+NH4]+ 380.24314 205.7
[M+K]+ 401.17248 196.0
[M+H-H2O]+ 345.20658 186.5
[M+HCOO]- 407.20752 209.6
[M+CH3COO]- 421.22317 217.4
[M+Na-2H]- 383.18399 192.4
[M]+ 362.20877 201.1
[M]- 362.20987 201.1
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.