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: 5
Patents: 360.23007 Da
Monoisotopic Mass: 5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	361.237346	196.1
[M+Na]+	383.219288	198.5
[M-H]-	359.222794	199.9
[M+NH4]+	378.263893	208.4
[M+K]+	399.193228	197.7
[M+H-H2O]+	343.227330	189.2
[M+HCOO]-	405.228271	210.6
[M+CH3COO]-	419.243921	219.2
[M+Na-2H]-	381.204736	193.1
[M]+	360.22952142	202.0
[M]-	360.23061858	202.0

Literature stripe

literature stripe

Patent stripe

patents stripe