CID 499735

Chembl91499

Structural Information

Molecular Formula
C21H28N6O2
SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NC(C)C
InChI
InChI=1S/C21H28N6O2/c1-4-22-17-6-5-9-23-19(17)26-10-12-27(13-11-26)21(29)18-8-7-16(14-24-18)20(28)25-15(2)3/h5-9,14-15,22H,4,10-13H2,1-3H3,(H,25,28)
InChIKey
YIJZNLBJNNYYGP-UHFFFAOYSA-N
Compound name
6-[4-[3-(ethylamino)pyridin-2-yl]piperazine-1-carbonyl]-N-propan-2-ylpyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

396.2274 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23468 197.8
[M+Na]+ 419.21662 200.2
[M-H]- 395.22012 201.2
[M+NH4]+ 414.26122 201.9
[M+K]+ 435.19056 195.2
[M+H-H2O]+ 379.22466 185.1
[M+HCOO]- 441.22560 211.3
[M+CH3COO]- 455.24125 228.3
[M+Na-2H]- 417.20207 198.1
[M]+ 396.22685 193.8
[M]- 396.22795 193.8
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