CID 3829633

6-ethyl-3-(1-methyl-1h-benzimidazol-2-yl)-4-oxo-4h-chromen-7-yl 4-methoxybenzoate

Structural Information

Molecular Formula
C27H22N2O5
SMILES
CCC1=CC2=C(C=C1OC(=O)C3=CC=C(C=C3)OC)OC=C(C2=O)C4=NC5=CC=CC=C5N4C
InChI
InChI=1S/C27H22N2O5/c1-4-16-13-19-24(14-23(16)34-27(31)17-9-11-18(32-3)12-10-17)33-15-20(25(19)30)26-28-21-7-5-6-8-22(21)29(26)2/h5-15H,4H2,1-3H3
InChIKey
PIKMFBHWXRPRMP-UHFFFAOYSA-N
Compound name
[6-ethyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.15286 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.16014 212.4
[M+Na]+ 477.14208 223.3
[M-H]- 453.14558 223.4
[M+NH4]+ 472.18668 220.6
[M+K]+ 493.11602 218.7
[M+H-H2O]+ 437.15012 200.8
[M+HCOO]- 499.15106 230.9
[M+CH3COO]- 513.16671 222.3
[M+Na-2H]- 475.12753 213.6
[M]+ 454.15231 221.4
[M]- 454.15341 221.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.