CID 514329

Chembl3274137

Structural Information

Molecular Formula

C₂₁H₃₂O₅

SMILES

CCC(=O)C(CCCCCCC1=CC(=C(C(=C1)OC)O)OC)C(=O)CC

InChI

InChI=1S/C21H32O5/c1-5-17(22)16(18(23)6-2)12-10-8-7-9-11-15-13-19(25-3)21(24)20(14-15)26-4/h13-14,16,24H,5-12H2,1-4H3

InChIKey

BUNFSYUTYBDCAM-UHFFFAOYSA-N

Compound name

4-[6-(4-hydroxy-3,5-dimethoxyphenyl)hexyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 364.22498 Da
Monoisotopic Mass: 4.8
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]+	365.23226	190.4
[M+Na]+	387.21420	194.4
[M-H]-	363.21770	191.6
[M+NH4]+	382.25880	202.4
[M+K]+	403.18814	192.1
[M+H-H2O]+	347.22224	183.0
[M+HCOO]-	409.22318	207.9
[M+CH3COO]-	423.23883	219.3
[M+Na-2H]-	385.19965	186.2
[M]+	364.22443	197.9
[M]-	364.22553	197.9

Literature stripe

literature stripe

Patent stripe

patents stripe