CID 24971062

Chembl498612

Structural Information

Molecular Formula
C25H20N2O5
SMILES
C1=CC=C2C(=C1)N=CN2CCCOC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O
InChI
InChI=1S/C25H20N2O5/c28-17-8-6-16(7-9-17)19-14-32-23-13-18(12-22(29)24(23)25(19)30)31-11-3-10-27-15-26-20-4-1-2-5-21(20)27/h1-2,4-9,12-15,28-29H,3,10-11H2
InChIKey
NYPWWBWZRWTAHP-UHFFFAOYSA-N
Compound name
7-[3-(benzimidazol-1-yl)propoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.1372 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14448 202.0
[M+Na]+ 451.12642 212.2
[M-H]- 427.12992 210.4
[M+NH4]+ 446.17102 209.9
[M+K]+ 467.10036 206.4
[M+H-H2O]+ 411.13446 191.1
[M+HCOO]- 473.13540 219.3
[M+CH3COO]- 487.15105 211.4
[M+Na-2H]- 449.11187 205.6
[M]+ 428.13665 208.1
[M]- 428.13775 208.1
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.