CID 6479323

Chembl3274122

Structural Information

Molecular Formula

SMILES

CCC(=O)C(CC/C=C/CCC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)CC

InChI

InChI=1S/C26H32O3/c1-3-25(27)24(26(28)4-2)15-11-6-5-8-12-21-16-18-23(19-17-21)29-20-22-13-9-7-10-14-22/h5-7,9-10,13-14,16-19,24H,3-4,8,11-12,15,20H2,1-2H3/b6-5+

InChIKey

GWRSPLHEWMVETE-AATRIKPKSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 392.23514 Da
Monoisotopic Mass: 5.8
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]+	393.24242	201.8
[M+Na]+	415.22436	203.8
[M-H]-	391.22786	206.3
[M+NH4]+	410.26896	212.2
[M+K]+	431.19830	198.6
[M+H-H2O]+	375.23240	192.1
[M+HCOO]-	437.23334	220.1
[M+CH3COO]-	451.24899	224.3
[M+Na-2H]-	413.20981	198.9
[M]+	392.23459	205.5
[M]-	392.23569	205.5

Literature stripe

Patent stripe