CID 44151023

8-methoxycoumestrol

Structural Information

Molecular Formula

C₁₆H₁₀O₆

SMILES

COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O

InChI

InChI=1S/C16H10O6/c1-20-13-5-9-12(6-10(13)18)21-15-8-3-2-7(17)4-11(8)22-16(19)14(9)15/h2-6,17-18H,1H3

InChIKey

MQORJFLPGOCLDS-UHFFFAOYSA-N

Compound name

3,9-dihydroxy-8-methoxy-[1]benzofuro[3,2-c]chromen-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4
Patents: 298.04773 Da
Monoisotopic Mass: 2.7
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]+	299.055006	159.8
[M+Na]+	321.036948	174.4
[M-H]-	297.040454	167.8
[M+NH4]+	316.081553	177.0
[M+K]+	337.010888	172.5
[M+H-H2O]+	281.044990	154.2
[M+HCOO]-	343.045931	181.1
[M+CH3COO]-	357.061581	174.4
[M+Na-2H]-	319.022396	169.1
[M]+	298.04718142	170.1
[M]-	298.04827858	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe