CID 54691100

Schembl6173274

Structural Information

Molecular Formula

C₂₃H₂₆O₃

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC=CC=C2)O)C3=CC=CC=C3

InChI

InChI=1S/C23H26O3/c1-3-15-23(18-13-9-6-10-14-18)16-20(24)21(22(25)26-23)19(4-2)17-11-7-5-8-12-17/h5-14,19,24H,3-4,15-16H2,1-2H3

InChIKey

NSAKKGFBUXXJHG-UHFFFAOYSA-N

Compound name

4-hydroxy-2-phenyl-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 350.1882 Da
Monoisotopic Mass: 5.4
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]+	351.19548	186.9
[M+Na]+	373.17742	192.1
[M-H]-	349.18092	195.3
[M+NH4]+	368.22202	199.4
[M+K]+	389.15136	188.3
[M+H-H2O]+	333.18546	177.9
[M+HCOO]-	395.18640	204.0
[M+CH3COO]-	409.20205	212.4
[M+Na-2H]-	371.16287	188.5
[M]+	350.18765	186.7
[M]-	350.18875	186.7

Literature stripe

literature stripe

Patent stripe

patents stripe