CID 9947802

Myrigalone g

Structural Information

Molecular Formula

C₁₇H₁₈O₄

SMILES

CC1=C(C=C(C(=C1O)C(=O)CCC2=CC=CC=C2)O)OC

InChI

InChI=1S/C17H18O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3

InChIKey

BMBFYUFAFGLKJJ-UHFFFAOYSA-N

Compound name

1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 286.1205 Da
Monoisotopic Mass: 3.7
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]+	287.127776	165.0
[M+Na]+	309.109718	172.8
[M-H]-	285.113224	169.7
[M+NH4]+	304.154323	179.7
[M+K]+	325.083658	169.0
[M+H-H2O]+	269.117760	157.8
[M+HCOO]-	331.118701	185.3
[M+CH3COO]-	345.134351	199.1
[M+Na-2H]-	307.095166	166.6
[M]+	286.11995142	167.5
[M]-	286.12104858	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe