CID 499730

Chembl90692

Structural Information

Molecular Formula
C20H26N6O3
SMILES
CC(C)(CO)NC(=O)C1=CN=C(C=C1)C(=O)N2CCN(CC2)C3=C(C=CC=N3)N
InChI
InChI=1S/C20H26N6O3/c1-20(2,13-27)24-18(28)14-5-6-16(23-12-14)19(29)26-10-8-25(9-11-26)17-15(21)4-3-7-22-17/h3-7,12,27H,8-11,13,21H2,1-2H3,(H,24,28)
InChIKey
XPYCHTQVJLPIID-UHFFFAOYSA-N
Compound name
6-[4-(3-aminopyridin-2-yl)piperazine-1-carbonyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

398.20663 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21391 197.0
[M+Na]+ 421.19585 199.8
[M-H]- 397.19935 199.0
[M+NH4]+ 416.24045 200.2
[M+K]+ 437.16979 194.9
[M+H-H2O]+ 381.20389 185.4
[M+HCOO]- 443.20483 208.2
[M+CH3COO]- 457.22048 224.7
[M+Na-2H]- 419.18130 198.6
[M]+ 398.20608 191.3
[M]- 398.20718 191.3
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