CID 54676288

Cyclooctylpyranone 15

Structural Information

Molecular Formula

C₂₀H₂₄O₃

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)CCCC3=CC=CC=C3)O

InChI

InChI=1S/C20H24O3/c21-19-16-12-6-1-2-7-14-18(16)23-20(22)17(19)13-8-11-15-9-4-3-5-10-15/h3-5,9-10,21H,1-2,6-8,11-14H2

InChIKey

FFDSQYPZHOARRP-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(3-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 312.17255 Da
Monoisotopic Mass: 4.7
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]+	313.179826	165.6
[M+Na]+	335.161768	169.9
[M-H]-	311.165274	168.6
[M+NH4]+	330.206373	171.8
[M+K]+	351.135708	169.0
[M+H-H2O]+	295.169810	161.0
[M+HCOO]-	357.170751	173.2
[M+CH3COO]-	371.186401	169.5
[M+Na-2H]-	333.147216	165.2
[M]+	312.17200142	165.1
[M]-	312.17309858	165.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.