CID 12303802

Combretol

Structural Information

Molecular Formula

C₂₀H₂₀O₈

SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O

InChI

InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3

InChIKey

SUNUQCQIFHHEOW-UHFFFAOYSA-N

Compound name

5-hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 17
Patents: 388.1158 Da
Monoisotopic Mass: 3.4
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]+	389.123076	186.6
[M+Na]+	411.105018	197.6
[M-H]-	387.108524	195.3
[M+NH4]+	406.149623	197.9
[M+K]+	427.078958	197.6
[M+H-H2O]+	371.113060	177.5
[M+HCOO]-	433.114001	207.4
[M+CH3COO]-	447.129651	222.1
[M+Na-2H]-	409.090466	189.8
[M]+	388.11525142	199.2
[M]-	388.11634858	199.2

Literature stripe

literature stripe

Patent stripe

patents stripe