CID 3007350

Chembl3278786

Structural Information

Molecular Formula

C₂₂H₃₂O₃

SMILES

CCC(=O)C(CC1CCC(CC1)CC2=CC=C(C=C2)OC)C(=O)CC

InChI

InChI=1S/C22H32O3/c1-4-21(23)20(22(24)5-2)15-18-8-6-16(7-9-18)14-17-10-12-19(25-3)13-11-17/h10-13,16,18,20H,4-9,14-15H2,1-3H3

InChIKey

RMNHONIXKGCWHM-UHFFFAOYSA-N

Compound name

4-[[4-[(4-methoxyphenyl)methyl]cyclohexyl]methyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 344.23514 Da
Monoisotopic Mass: 5.5
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]+	345.24242	187.1
[M+Na]+	367.22436	188.5
[M-H]-	343.22786	191.7
[M+NH4]+	362.26896	199.7
[M+K]+	383.19830	185.5
[M+H-H2O]+	327.23240	178.7
[M+HCOO]-	389.23334	202.4
[M+CH3COO]-	403.24899	216.3
[M+Na-2H]-	365.20981	182.9
[M]+	344.23459	186.5
[M]-	344.23569	186.5

Literature stripe

literature stripe

Patent stripe

patents stripe