CID 499733

Chembl92054

Structural Information

Molecular Formula
C20H26N6O3
SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCCO
InChI
InChI=1S/C20H26N6O3/c1-2-21-16-4-3-7-22-18(16)25-9-11-26(12-10-25)20(29)17-6-5-15(14-24-17)19(28)23-8-13-27/h3-7,14,21,27H,2,8-13H2,1H3,(H,23,28)
InChIKey
WPBDZBCAKIYIGH-UHFFFAOYSA-N
Compound name
6-[4-[3-(ethylamino)pyridin-2-yl]piperazine-1-carbonyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

398.20663 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21391 195.9
[M+Na]+ 421.19585 198.2
[M-H]- 397.19935 197.9
[M+NH4]+ 416.24045 199.1
[M+K]+ 437.16979 192.9
[M+H-H2O]+ 381.20389 183.2
[M+HCOO]- 443.20483 209.3
[M+CH3COO]- 457.22048 224.6
[M+Na-2H]- 419.18130 197.4
[M]+ 398.20608 191.5
[M]- 398.20718 191.5
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