CID 499743

Chembl91784

Structural Information

Molecular Formula
C23H32N6O2
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NC(C)(C)C
InChI
InChI=1S/C23H32N6O2/c1-16(2)26-18-7-6-10-24-20(18)28-11-13-29(14-12-28)22(31)19-9-8-17(15-25-19)21(30)27-23(3,4)5/h6-10,15-16,26H,11-14H2,1-5H3,(H,27,30)
InChIKey
DUUJMPIXYXSNPO-UHFFFAOYSA-N
Compound name
N-tert-butyl-6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

424.25867 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.26595 206.4
[M+Na]+ 447.24789 208.3
[M-H]- 423.25139 209.8
[M+NH4]+ 442.29249 209.5
[M+K]+ 463.22183 203.6
[M+H-H2O]+ 407.25593 194.2
[M+HCOO]- 469.25687 217.5
[M+CH3COO]- 483.27252 234.0
[M+Na-2H]- 445.23334 206.7
[M]+ 424.25812 202.4
[M]- 424.25922 202.4
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