CID 6479319

Chembl3274118

Structural Information

Molecular Formula

C₂₃H₃₄O₄

SMILES

CC/C(=C\CCC1=CC(=C(C=C1)OC)OC)/CCC(C(=O)CC)C(=O)CC

InChI

InChI=1S/C23H34O4/c1-6-17(12-14-19(20(24)7-2)21(25)8-3)10-9-11-18-13-15-22(26-4)23(16-18)27-5/h10,13,15-16,19H,6-9,11-12,14H2,1-5H3/b17-10+

InChIKey

FVYKAELGRBCZNZ-LICLKQGHSA-N

Compound name

4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 374.2457 Da
Monoisotopic Mass: 5.3
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]+	375.252976	195.6
[M+Na]+	397.234918	198.6
[M-H]-	373.238424	197.6
[M+NH4]+	392.279523	207.7
[M+K]+	413.208858	195.8
[M+H-H2O]+	357.242960	187.8
[M+HCOO]-	419.243901	212.9
[M+CH3COO]-	433.259551	223.7
[M+Na-2H]-	395.220366	190.3
[M]+	374.24515142	202.5
[M]-	374.24624858	202.5

Literature stripe

literature stripe

Patent stripe

patents stripe