CID 514308

Chembl3274116

Structural Information

Molecular Formula
C22H32O4
SMILES
CCC(CCCC1=CC2=C(C=C1)OCO2)CCC(C(=O)CC)C(=O)CC
InChI
InChI=1S/C22H32O4/c1-4-16(10-12-18(19(23)5-2)20(24)6-3)8-7-9-17-11-13-21-22(14-17)26-15-25-21/h11,13-14,16,18H,4-10,12,15H2,1-3H3
InChIKey
JCUPMALTSIPPIU-UHFFFAOYSA-N
Compound name
4-[6-(1,3-benzodioxol-5-yl)-3-ethylhexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

360.23007 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 196.1
[M+Na]+ 383.21929 198.5
[M-H]- 359.22279 199.9
[M+NH4]+ 378.26389 208.4
[M+K]+ 399.19323 197.7
[M+H-H2O]+ 343.22733 189.2
[M+HCOO]- 405.22827 210.6
[M+CH3COO]- 419.24392 219.2
[M+Na-2H]- 381.20474 193.1
[M]+ 360.22952 202.0
[M]- 360.23062 202.0
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.