CID 499732

Chembl419690

Structural Information

Molecular Formula
C22H23N7O2
SMILES
C1CN(CCN1C2=C(C=CC=N2)N)C(=O)C3=NC=C(C=C3)C(=O)NCC4=CC=CC=N4
InChI
InChI=1S/C22H23N7O2/c23-18-5-3-9-25-20(18)28-10-12-29(13-11-28)22(31)19-7-6-16(14-26-19)21(30)27-15-17-4-1-2-8-24-17/h1-9,14H,10-13,15,23H2,(H,27,30)
InChIKey
JRNHLZKYNORBBL-UHFFFAOYSA-N
Compound name
6-[4-(3-aminopyridin-2-yl)piperazine-1-carbonyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

417.1913 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19858 200.1
[M+Na]+ 440.18052 203.3
[M-H]- 416.18402 204.7
[M+NH4]+ 435.22512 200.9
[M+K]+ 456.15446 196.1
[M+H-H2O]+ 400.18856 185.5
[M+HCOO]- 462.18950 213.0
[M+CH3COO]- 476.20515 205.3
[M+Na-2H]- 438.16597 202.8
[M]+ 417.19075 193.6
[M]- 417.19185 193.6
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

patents stripe