CID 54691106

Schembl6174945

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(/C=C/C2=CC=CC=C2)C3=CC=CC=C3)O)CCC4=CC=CC=C4

InChI

InChI=1S/C31H32O3/c1-2-21-31(22-20-25-14-8-4-9-15-25)23-28(32)29(30(33)34-31)27(26-16-10-5-11-17-26)19-18-24-12-6-3-7-13-24/h3-19,27,32H,2,20-23H2,1H3/b19-18+

InChIKey

UGUAGLLTFHCSBX-VHEBQXMUSA-N

Compound name

5-[(E)-1,3-diphenylprop-2-enyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 452.23514 Da
Monoisotopic Mass: 7.5
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]+	453.24242	217.4
[M+Na]+	475.22436	220.4
[M-H]-	451.22786	227.5
[M+NH4]+	470.26896	224.6
[M+K]+	491.19830	214.2
[M+H-H2O]+	435.23240	205.4
[M+HCOO]-	497.23334	232.8
[M+CH3COO]-	511.24899	230.7
[M+Na-2H]-	473.20981	216.6
[M]+	452.23459	215.9
[M]-	452.23569	215.9

Literature stripe

Patent stripe