CID 24971166

Chembl523404

Structural Information

Molecular Formula

C₂₁H₂₁NO₅

SMILES

C1CCN(C1)CCOC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O

InChI

InChI=1S/C21H21NO5/c23-15-5-3-14(4-6-15)17-13-27-19-12-16(11-18(24)20(19)21(17)25)26-10-9-22-7-1-2-8-22/h3-6,11-13,23-24H,1-2,7-10H2

InChIKey

DKASOPHTJITJDJ-UHFFFAOYSA-N

Compound name

5-hydroxy-3-(4-hydroxyphenyl)-7-(2-pyrrolidin-1-ylethoxy)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 367.14197 Da
Monoisotopic Mass: 3.5
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]+	368.149246	184.7
[M+Na]+	390.131188	192.1
[M-H]-	366.134694	192.5
[M+NH4]+	385.175793	195.6
[M+K]+	406.105128	187.9
[M+H-H2O]+	350.139230	175.8
[M+HCOO]-	412.140171	201.4
[M+CH3COO]-	426.155821	194.6
[M+Na-2H]-	388.116636	186.1
[M]+	367.14142142	186.1
[M]-	367.14251858	186.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.