CID 54685079

Nsc373944

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O

InChI

InChI=1S/C27H20O9/c1-33-18-11-13(12-19(34-2)25(18)30)20(21-23(28)14-7-3-5-9-16(14)35-26(21)31)22-24(29)15-8-4-6-10-17(15)36-27(22)32/h3-12,20,28-30H,1-2H3

InChIKey

HXRVGLDRJRNCBG-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 488.11072 Da
Monoisotopic Mass: 3.6
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]+	489.11800	215.9
[M+Na]+	511.09994	226.0
[M-H]-	487.10344	226.8
[M+NH4]+	506.14454	220.1
[M+K]+	527.07388	225.7
[M+H-H2O]+	471.10798	204.1
[M+HCOO]-	533.10892	231.0
[M+CH3COO]-	547.12457	224.9
[M+Na-2H]-	509.08539	218.9
[M]+	488.11017	225.2
[M]-	488.11127	225.2

Literature stripe

Patent stripe