CID 499745

Chembl327317

Structural Information

Molecular Formula
C22H28N6O2
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NC4CC4
InChI
InChI=1S/C22H28N6O2/c1-15(2)25-18-4-3-9-23-20(18)27-10-12-28(13-11-27)22(30)19-8-5-16(14-24-19)21(29)26-17-6-7-17/h3-5,8-9,14-15,17,25H,6-7,10-13H2,1-2H3,(H,26,29)
InChIKey
NWGUQINBWHBOIR-UHFFFAOYSA-N
Compound name
N-cyclopropyl-6-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

408.2274 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.23468 204.1
[M+Na]+ 431.21662 208.1
[M-H]- 407.22012 210.5
[M+NH4]+ 426.26122 203.4
[M+K]+ 447.19056 201.3
[M+H-H2O]+ 391.22466 192.2
[M+HCOO]- 453.22560 218.5
[M+CH3COO]- 467.24125 231.0
[M+Na-2H]- 429.20207 203.7
[M]+ 408.22685 201.5
[M]- 408.22795 201.5
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

patents stripe