CID 6914568

N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1h-pyrrolo[2,3-b]pyridin-3-yl}nicotinamide

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC=C(C=C2)C3=CC4=C(NC=C4NC(=O)C5=CN=CC=C5)N=C3

InChI

InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)

InChIKey

YJWJKKXGAPWLGT-UHFFFAOYSA-N

Compound name

N-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 412.20117 Da
Monoisotopic Mass: 2.6
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]+	413.20845	199.5
[M+Na]+	435.19039	205.4
[M-H]-	411.19389	205.1
[M+NH4]+	430.23499	203.7
[M+K]+	451.16433	196.2
[M+H-H2O]+	395.19843	185.7
[M+HCOO]-	457.19937	212.3
[M+CH3COO]-	471.21502	205.8
[M+Na-2H]-	433.17584	201.4
[M]+	412.20062	194.9
[M]-	412.20172	194.9

Literature stripe

Patent stripe