CID 499739

Chembl91207

Structural Information

Molecular Formula
C21H28N6O3
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCCO
InChI
InChI=1S/C21H28N6O3/c1-15(2)25-17-4-3-7-22-19(17)26-9-11-27(12-10-26)21(30)18-6-5-16(14-24-18)20(29)23-8-13-28/h3-7,14-15,25,28H,8-13H2,1-2H3,(H,23,29)
InChIKey
NOLYTKOJTQWZLS-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-6-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

412.2223 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.22958 199.7
[M+Na]+ 435.21152 201.4
[M-H]- 411.21502 201.7
[M+NH4]+ 430.25612 202.3
[M+K]+ 451.18546 196.5
[M+H-H2O]+ 395.21956 187.2
[M+HCOO]- 457.22050 211.9
[M+CH3COO]- 471.23615 228.5
[M+Na-2H]- 433.19697 199.8
[M]+ 412.22175 195.2
[M]- 412.22285 195.2
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