CID 24971120

Chembl496144

Structural Information

Molecular Formula
C26H22N2O5
SMILES
C1=CC=C2C(=C1)N=CN2CCCCOC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O
InChI
InChI=1S/C26H22N2O5/c29-18-9-7-17(8-10-18)20-15-33-24-14-19(13-23(30)25(24)26(20)31)32-12-4-3-11-28-16-27-21-5-1-2-6-22(21)28/h1-2,5-10,13-16,29-30H,3-4,11-12H2
InChIKey
LFHNDTNONBAILE-UHFFFAOYSA-N
Compound name
7-[4-(benzimidazol-1-yl)butoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.15286 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.16014 206.5
[M+Na]+ 465.14208 216.2
[M-H]- 441.14558 214.6
[M+NH4]+ 460.18668 213.7
[M+K]+ 481.11602 210.2
[M+H-H2O]+ 425.15012 195.3
[M+HCOO]- 487.15106 223.4
[M+CH3COO]- 501.16671 215.4
[M+Na-2H]- 463.12753 209.5
[M]+ 442.15231 212.8
[M]- 442.15341 212.8
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.