CID 15958711

[8-hydroxy-1-(6-oxo-2,3-dihydropyran-5-yl)-8-phenyl-octyl] acetate

Structural Information

Molecular Formula

C₂₁H₂₈O₅

SMILES

CC(=O)OC(CCCCCCC(C1=CC=CC=C1)O)C2=CCCOC2=O

InChI

InChI=1S/C21H28O5/c1-16(22)26-20(18-12-9-15-25-21(18)24)14-8-3-2-7-13-19(23)17-10-5-4-6-11-17/h4-6,10-12,19-20,23H,2-3,7-9,13-15H2,1H3

InChIKey

RMGIQBREZLMGCY-UHFFFAOYSA-N

Compound name

[8-hydroxy-1-(6-oxo-2,3-dihydropyran-5-yl)-8-phenyloctyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 360.19366 Da
Monoisotopic Mass: 3.8
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]+	361.200936	189.3
[M+Na]+	383.182878	190.7
[M-H]-	359.186384	193.4
[M+NH4]+	378.227483	198.9
[M+K]+	399.156818	189.1
[M+H-H2O]+	343.190920	180.6
[M+HCOO]-	405.191861	204.4
[M+CH3COO]-	419.207511	213.0
[M+Na-2H]-	381.168326	187.8
[M]+	360.19311142	190.9
[M]-	360.19420858	190.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.