CID 54680835

Chembl292913

Structural Information

Molecular Formula

C₁₇H₁₈O₃

SMILES

CCC(C1=CC=CC=C1)C2=C(C3=C(CCC3)OC2=O)O

InChI

InChI=1S/C17H18O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12,18H,2,6,9-10H2,1H3

InChIKey

XFVQMELXVQZLOP-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(1-phenylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4
Patents: 270.12558 Da
Monoisotopic Mass: 3.2
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]+	271.13286	161.1
[M+Na]+	293.11480	169.0
[M-H]-	269.11830	168.4
[M+NH4]+	288.15940	178.4
[M+K]+	309.08874	165.8
[M+H-H2O]+	253.12284	154.7
[M+HCOO]-	315.12378	181.0
[M+CH3COO]-	329.13943	196.2
[M+Na-2H]-	291.10025	164.0
[M]+	270.12503	162.3
[M]-	270.12613	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe