CID 6479321

Chembl3274120

Structural Information

Molecular Formula

C₂₀H₂₈O₂

SMILES

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

InChI

InChI=1S/C20H28O2/c1-4-19(21)18(20(22)5-2)11-9-7-6-8-10-17-14-12-16(3)13-15-17/h6-7,12-15,18H,4-5,8-11H2,1-3H3/b7-6+

InChIKey

QCZLLHFJQDOKMP-VOTSOKGWSA-N

Compound name

4-[(E)-6-(4-methylphenyl)hex-3-enyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 300.20892 Da
Monoisotopic Mass: 4.7
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]+	301.21620	177.0
[M+Na]+	323.19814	180.8
[M-H]-	299.20164	179.2
[M+NH4]+	318.24274	192.0
[M+K]+	339.17208	176.9
[M+H-H2O]+	283.20618	169.8
[M+HCOO]-	345.20712	195.9
[M+CH3COO]-	359.22277	208.8
[M+Na-2H]-	321.18359	174.9
[M]+	300.20837	180.1
[M]-	300.20947	180.1

Literature stripe

literature stripe

Patent stripe

patents stripe