CID 169501860

Diosmin metabolite k

Structural Information

Molecular Formula

C₁₇H₁₂O₅

SMILES

COC1=CC=C(C#C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O

InChI

InChI=1S/C17H12O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3,5,7-9,18H,1-2H3

InChIKey

FPKDACANGPKHFT-UHFFFAOYSA-N

Compound name

5-hydroxy-7-methoxy-2-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 296.06848 Da
Monoisotopic Mass: 2.6
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]+	297.075756	164.1
[M+Na]+	319.057698	174.8
[M-H]-	295.061204	172.4
[M+NH4]+	314.102303	178.8
[M+K]+	335.031638	172.6
[M+H-H2O]+	279.065740	156.1
[M+HCOO]-	341.066681	185.8
[M+CH3COO]-	355.082331	202.2
[M+Na-2H]-	317.043146	170.6
[M]+	296.06793142	170.2
[M]-	296.06902858	170.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.