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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 184.7
[M+Na]+ 390.13119 192.1
[M-H]- 366.13469 192.5
[M+NH4]+ 385.17579 195.6
[M+K]+ 406.10513 187.9
[M+H-H2O]+ 350.13923 175.8
[M+HCOO]- 412.14017 201.4
[M+CH3COO]- 426.15582 194.6
[M+Na-2H]- 388.11664 186.1
[M]+ 367.14142 186.1
[M]- 367.14252 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.