CID 15715157

8-demethyleucalyptin

Structural Information

Molecular Formula

C₁₈H₁₆O₅

SMILES

CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)OC)OC

InChI

InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3

InChIKey

QPWOSZAYIILLKU-UHFFFAOYSA-N

Compound name

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 56
Patents: 312.09976 Da
Monoisotopic Mass: 2.8
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]+	313.107036	169.3
[M+Na]+	335.088978	180.4
[M-H]-	311.092484	177.8
[M+NH4]+	330.133583	183.7
[M+K]+	351.062918	178.1
[M+H-H2O]+	295.097020	161.3
[M+HCOO]-	357.097961	190.6
[M+CH3COO]-	371.113611	206.5
[M+Na-2H]-	333.074426	174.5
[M]+	312.09921142	176.1
[M]-	312.10030858	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe