CID 16072893

Chembl213027

Structural Information

Molecular Formula
C20H20N2O2
SMILES
C1CCC(CC1)C2=C(NC3=C2N=CC(=C3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C20H20N2O2/c23-20(24)15-11-16-19(21-12-15)17(13-7-3-1-4-8-13)18(22-16)14-9-5-2-6-10-14/h2,5-6,9-13,22H,1,3-4,7-8H2,(H,23,24)
InChIKey
VTJGWXNKANONHY-UHFFFAOYSA-N
Compound name
3-cyclohexyl-2-phenyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.15247 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15975 175.3
[M+Na]+ 343.14169 181.4
[M-H]- 319.14519 180.4
[M+NH4]+ 338.18629 187.5
[M+K]+ 359.11563 174.4
[M+H-H2O]+ 303.14973 165.7
[M+HCOO]- 365.15067 190.4
[M+CH3COO]- 379.16632 184.4
[M+Na-2H]- 341.12714 176.5
[M]+ 320.15192 170.5
[M]- 320.15302 170.5
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.