CID 5276188

Schembl13905185

Structural Information

Molecular Formula
C36H31ClN4O3
SMILES
CCOC(=O)C1=CC2=C(N=C1)N(C(=N2)C3=CC4=C(C=C3)N=C(C=C4)C5=C(C=CC(=C5)O)C6=CC=C(C=C6)Cl)C7CCCCC7
InChI
InChI=1S/C36H31ClN4O3/c1-2-44-36(43)25-19-33-35(38-21-25)41(27-6-4-3-5-7-27)34(40-33)24-11-16-31-23(18-24)10-17-32(39-31)30-20-28(42)14-15-29(30)22-8-12-26(37)13-9-22/h8-21,27,42H,2-7H2,1H3
InChIKey
BRNVJJPUWCXTSK-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[2-(4-chlorophenyl)-5-hydroxyphenyl]quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

602.2085 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.21578 247.8
[M+Na]+ 625.19772 254.0
[M-H]- 601.20122 257.6
[M+NH4]+ 620.24232 246.9
[M+K]+ 641.17166 243.9
[M+H-H2O]+ 585.20576 231.1
[M+HCOO]- 647.20670 252.2
[M+CH3COO]- 661.22235 251.1
[M+Na-2H]- 623.18317 243.6
[M]+ 602.20795 248.9
[M]- 602.20905 248.9
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.