CID 44575387

Alloathyriol

Structural Information

Molecular Formula

C₁₄H₁₀O₆

SMILES

COC1=C(C=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)O)O)O

InChI

InChI=1S/C14H10O6/c1-19-11-4-7-10(5-8(11)16)20-12-3-6(15)2-9(17)13(12)14(7)18/h2-5,15-17H,1H3

InChIKey

CLZONBOPXUGYNY-UHFFFAOYSA-N

Compound name

1,3,6-trihydroxy-7-methoxyxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2
Patents: 274.04773 Da
Monoisotopic Mass: 2.4
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]+	275.05501	154.0
[M+Na]+	297.03695	166.8
[M-H]-	273.04045	158.4
[M+NH4]+	292.08155	170.0
[M+K]+	313.01089	164.3
[M+H-H2O]+	257.04499	147.8
[M+HCOO]-	319.04593	173.6
[M+CH3COO]-	333.06158	194.1
[M+Na-2H]-	295.02240	162.4
[M]+	274.04718	160.3
[M]-	274.04828	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe