CID 499736

Chembl316927

Structural Information

Molecular Formula
C21H28N6O3
SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCCOC
InChI
InChI=1S/C21H28N6O3/c1-3-22-17-5-4-8-23-19(17)26-10-12-27(13-11-26)21(29)18-7-6-16(15-25-18)20(28)24-9-14-30-2/h4-8,15,22H,3,9-14H2,1-2H3,(H,24,28)
InChIKey
FQXHALZFIPFFEE-UHFFFAOYSA-N
Compound name
6-[4-[3-(ethylamino)pyridin-2-yl]piperazine-1-carbonyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

412.2223 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.22958 200.2
[M+Na]+ 435.21152 202.5
[M-H]- 411.21502 203.3
[M+NH4]+ 430.25612 203.5
[M+K]+ 451.18546 197.7
[M+H-H2O]+ 395.21956 186.9
[M+HCOO]- 457.22050 214.7
[M+CH3COO]- 471.23615 229.6
[M+Na-2H]- 433.19697 201.6
[M]+ 412.22175 197.9
[M]- 412.22285 197.9
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