CID 86302285

Peniphenone c

Structural Information

Molecular Formula

C₁₈H₁₈O₆

SMILES

CC1=CC(=C(C(=C1O)CC2=C(C(=O)C(=O)C(=C2O)C)C)O)C(=O)C

InChI

InChI=1S/C18H18O6/c1-7-5-12(10(4)19)18(24)13(14(7)20)6-11-8(2)16(22)17(23)9(3)15(11)21/h5,20-21,24H,6H2,1-4H3

InChIKey

GZFCKMDEXRZRTL-UHFFFAOYSA-N

Compound name

4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 330.11035 Da
Monoisotopic Mass: 1.8
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]+	331.117626	170.6
[M+Na]+	353.099568	181.0
[M-H]-	329.103074	175.2
[M+NH4]+	348.144173	183.7
[M+K]+	369.073508	177.4
[M+H-H2O]+	313.107610	164.5
[M+HCOO]-	375.108551	188.2
[M+CH3COO]-	389.124201	210.4
[M+Na-2H]-	351.085016	167.4
[M]+	330.10980142	173.9
[M]-	330.11089858	173.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.