CID 499747

Chembl328542

Structural Information

Molecular Formula
C22H30N6O3
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCCOC
InChI
InChI=1S/C22H30N6O3/c1-16(2)26-18-5-4-8-23-20(18)27-10-12-28(13-11-27)22(30)19-7-6-17(15-25-19)21(29)24-9-14-31-3/h4-8,15-16,26H,9-14H2,1-3H3,(H,24,29)
InChIKey
FLAPPCHSDHMOJD-UHFFFAOYSA-N
Compound name
N-(2-methoxyethyl)-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

426.23795 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24523 204.0
[M+Na]+ 449.22717 205.6
[M-H]- 425.23067 207.1
[M+NH4]+ 444.27177 206.7
[M+K]+ 465.20111 201.3
[M+H-H2O]+ 409.23521 190.9
[M+HCOO]- 471.23615 217.3
[M+CH3COO]- 485.25180 233.4
[M+Na-2H]- 447.21262 204.0
[M]+ 426.23740 201.6
[M]- 426.23850 201.6
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