CID 499761

Chembl96786

Structural Information

Molecular Formula
C23H32N6O3
SMILES
CC(C)CNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCCOC
InChI
InChI=1S/C23H32N6O3/c1-17(2)15-26-19-5-4-8-24-21(19)28-10-12-29(13-11-28)23(31)20-7-6-18(16-27-20)22(30)25-9-14-32-3/h4-8,16-17,26H,9-15H2,1-3H3,(H,25,30)
InChIKey
CDZBSSULWKRVPY-UHFFFAOYSA-N
Compound name
N-(2-methoxyethyl)-6-[4-[3-(2-methylpropylamino)pyridin-2-yl]piperazine-1-carbonyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

440.2536 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.26088 208.1
[M+Na]+ 463.24282 209.2
[M-H]- 439.24632 211.0
[M+NH4]+ 458.28742 210.2
[M+K]+ 479.21676 204.7
[M+H-H2O]+ 423.25086 194.8
[M+HCOO]- 485.25180 221.0
[M+CH3COO]- 499.26745 236.3
[M+Na-2H]- 461.22827 207.6
[M]+ 440.25305 206.0
[M]- 440.25415 206.0
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