CID 16072895

Chembl378758

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CN1C(=C(C2=C1N=C(C=C2)C(=O)O)C3CCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C24H27N3O3/c1-26(2)20(28)15-27-22(17-11-7-4-8-12-17)21(16-9-5-3-6-10-16)18-13-14-19(24(29)30)25-23(18)27/h4,7-8,11-14,16H,3,5-6,9-10,15H2,1-2H3,(H,29,30)

InChIKey

KJSPMONKFSRIFL-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 405.20523 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	406.21251	198.1
[M+Na]+	428.19445	202.5
[M-H]-	404.19795	205.7
[M+NH4]+	423.23905	207.7
[M+K]+	444.16839	197.8
[M+H-H2O]+	388.20249	187.4
[M+HCOO]-	450.20343	214.1
[M+CH3COO]-	464.21908	227.8
[M+Na-2H]-	426.17990	196.1
[M]+	405.20468	197.4
[M]-	405.20578	197.4

Literature stripe

Patent stripe