CID 46901383

Bpkdi

Structural Information

Molecular Formula
C21H28N6O
SMILES
C1CCC(CC1)NC2=NC=CC(=C2)C3=NC(=CC(=C3)C(=O)N)N4CCNCC4
InChI
InChI=1S/C21H28N6O/c22-21(28)16-12-18(26-20(14-16)27-10-8-23-9-11-27)15-6-7-24-19(13-15)25-17-4-2-1-3-5-17/h6-7,12-14,17,23H,1-5,8-11H2,(H2,22,28)(H,24,25)
InChIKey
XNWDRALEEPGBHB-UHFFFAOYSA-N
Compound name
2-[2-(cyclohexylamino)pyridin-4-yl]-6-piperazin-1-ylpyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

380.23245 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.23973 192.2
[M+Na]+ 403.22167 192.6
[M-H]- 379.22517 195.5
[M+NH4]+ 398.26627 195.2
[M+K]+ 419.19561 185.2
[M+H-H2O]+ 363.22971 178.5
[M+HCOO]- 425.23065 201.9
[M+CH3COO]- 439.24630 196.6
[M+Na-2H]- 401.20712 192.6
[M]+ 380.23190 179.2
[M]- 380.23300 179.2
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