CID 5276140

Schembl13904810

Structural Information

Molecular Formula
C38H34FN3O3
SMILES
CCOC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC4=C(C=C3)N=C(C=C4)C5=C(C=CC(=C5)OC)C6=CC=C(C=C6)F)C7CCCCC7
InChI
InChI=1S/C38H34FN3O3/c1-3-45-38(43)27-13-20-36-35(22-27)41-37(42(36)29-7-5-4-6-8-29)26-12-18-33-25(21-26)11-19-34(40-33)32-23-30(44-2)16-17-31(32)24-9-14-28(39)15-10-24/h9-23,29H,3-8H2,1-2H3
InChIKey
RWQNQVCYOAAYSD-UHFFFAOYSA-N
Compound name
ethyl 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

599.2584 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.26568 252.7
[M+Na]+ 622.24762 257.8
[M-H]- 598.25112 263.5
[M+NH4]+ 617.29222 252.8
[M+K]+ 638.22156 248.4
[M+H-H2O]+ 582.25566 234.9
[M+HCOO]- 644.25660 262.4
[M+CH3COO]- 658.27225 256.1
[M+Na-2H]- 620.23307 247.1
[M]+ 599.25785 251.8
[M]- 599.25895 251.8
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.