CID 54690706

4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4ah-cyclopenta[b]pyran-2-one

Structural Information

Molecular Formula

C₁₇H₂₀O₃

SMILES

CCC(C1=CC=CC=C1)C2=C(C3CCCC3OC2=O)O

InChI

InChI=1S/C17H20O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12-14,18H,2,6,9-10H2,1H3

InChIKey

LFDLONPWFLKEJP-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 272.14124 Da
Monoisotopic Mass: 3.6
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]+	273.148516	163.2
[M+Na]+	295.130458	169.1
[M-H]-	271.133964	169.7
[M+NH4]+	290.175063	180.3
[M+K]+	311.104398	166.2
[M+H-H2O]+	255.138500	157.0
[M+HCOO]-	317.139441	180.2
[M+CH3COO]-	331.155091	196.8
[M+Na-2H]-	293.115906	164.3
[M]+	272.14069142	161.5
[M]-	272.14178858	161.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.