CID 54688395

Cyclooctylpyranone 13

Structural Information

Molecular Formula

C₁₈H₂₀O₃

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)CC3=CC=CC=C3)O

InChI

InChI=1S/C18H20O3/c19-17-14-10-6-1-2-7-11-16(14)21-18(20)15(17)12-13-8-4-3-5-9-13/h3-5,8-9,19H,1-2,6-7,10-12H2

InChIKey

QWJMOXSHVWEFEX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 284.14124 Da
Monoisotopic Mass: 3.9
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]+	285.148516	161.0
[M+Na]+	307.130458	165.7
[M-H]-	283.133964	164.1
[M+NH4]+	302.175063	167.7
[M+K]+	323.104398	165.0
[M+H-H2O]+	267.138500	156.6
[M+HCOO]-	329.139441	168.9
[M+CH3COO]-	343.155091	165.4
[M+Na-2H]-	305.115906	161.2
[M]+	284.14069142	160.2
[M]-	284.14178858	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe