CID 5322058

3,5,6-thdmof

Structural Information

Molecular Formula

C₁₇H₁₄O₇

SMILES

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

InChI

InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3

InChIKey

JLFOFYBNCNKHOL-UHFFFAOYSA-N

Compound name

3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 330.07394 Da
Monoisotopic Mass: 2.8
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]+	331.08122	171.1
[M+Na]+	353.06316	182.0
[M-H]-	329.06666	177.4
[M+NH4]+	348.10776	183.3
[M+K]+	369.03710	180.1
[M+H-H2O]+	313.07120	163.4
[M+HCOO]-	375.07214	189.9
[M+CH3COO]-	389.08779	205.3
[M+Na-2H]-	351.04861	175.5
[M]+	330.07339	177.4
[M]-	330.07449	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe