CID 54690996

5-(1,3-diphenylpropyl)-4-hydroxy-2-phenethyl-2-propyl-3h-pyran-6-one

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CCC2=CC=CC=C2)C3=CC=CC=C3)O)CCC4=CC=CC=C4

InChI

InChI=1S/C31H34O3/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/h3-17,27,32H,2,18-23H2,1H3

InChIKey

TVFLONBEFZQYBW-UHFFFAOYSA-N

Compound name

5-(1,3-diphenylpropyl)-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 454.2508 Da
Monoisotopic Mass: 7.7
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]+	455.25808	218.1
[M+Na]+	477.24002	220.7
[M-H]-	453.24352	228.1
[M+NH4]+	472.28462	225.2
[M+K]+	493.21396	215.1
[M+H-H2O]+	437.24806	206.0
[M+HCOO]-	499.24900	233.2
[M+CH3COO]-	513.26465	231.9
[M+Na-2H]-	475.22547	217.2
[M]+	454.25025	217.3
[M]-	454.25135	217.3

Literature stripe

Patent stripe