CID 514061

Chembl3248924

Structural Information

Molecular Formula

SMILES

CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)OCC2=CC=CC=C2)Cl)C(=O)CC

InChI

InChI=1S/C26H33ClO4/c1-3-24(28)22(25(29)4-2)14-10-5-6-11-17-30-26-16-15-21(18-23(26)27)31-19-20-12-8-7-9-13-20/h7-9,12-13,15-16,18,22H,3-6,10-11,14,17,19H2,1-2H3

InChIKey

PWQSXDOCJIXQMF-UHFFFAOYSA-N

Compound name

4-[6-(2-chloro-4-phenylmethoxyphenoxy)hexyl]heptane-3,5-dione

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 444.20673 Da
Monoisotopic Mass: 6.7
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]+	445.21401	210.6
[M+Na]+	467.19595	213.9
[M-H]-	443.19945	215.4
[M+NH4]+	462.24055	220.1
[M+K]+	483.16989	208.2
[M+H-H2O]+	427.20399	201.6
[M+HCOO]-	489.20493	224.5
[M+CH3COO]-	503.22058	232.2
[M+Na-2H]-	465.18140	206.8
[M]+	444.20618	219.4
[M]-	444.20728	219.4

Literature stripe

Patent stripe