CID 514079

Chembl3248942

Structural Information

Molecular Formula

C₂₂H₃₂O₅

SMILES

CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)C(=O)C)OC)C(=O)CC

InChI

InChI=1S/C22H32O5/c1-5-19(24)18(20(25)6-2)11-9-7-8-10-14-27-21-13-12-17(16(3)23)15-22(21)26-4/h12-13,15,18H,5-11,14H2,1-4H3

InChIKey

LMEBYQWZLNITNJ-UHFFFAOYSA-N

Compound name

4-[6-(4-acetyl-2-methoxyphenoxy)hexyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 376.22498 Da
Monoisotopic Mass: 4.3
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]+	377.23226	193.6
[M+Na]+	399.21420	196.8
[M-H]-	375.21770	195.7
[M+NH4]+	394.25880	205.4
[M+K]+	415.18814	194.9
[M+H-H2O]+	359.22224	185.7
[M+HCOO]-	421.22318	211.4
[M+CH3COO]-	435.23883	223.5
[M+Na-2H]-	397.19965	188.9
[M]+	376.22443	201.6
[M]-	376.22553	201.6

Literature stripe

literature stripe

Patent stripe

patents stripe