CID 499740

Chembl90757

Structural Information

Molecular Formula
C22H30N6O3
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCCCO
InChI
InChI=1S/C22H30N6O3/c1-16(2)26-18-5-3-8-23-20(18)27-10-12-28(13-11-27)22(31)19-7-6-17(15-25-19)21(30)24-9-4-14-29/h3,5-8,15-16,26,29H,4,9-14H2,1-2H3,(H,24,30)
InChIKey
SCHNEPPHLKCSQL-UHFFFAOYSA-N
Compound name
N-(3-hydroxypropyl)-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

3
Patents

426.23795 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24523 203.7
[M+Na]+ 449.22717 204.9
[M-H]- 425.23067 205.6
[M+NH4]+ 444.27177 205.8
[M+K]+ 465.20111 199.9
[M+H-H2O]+ 409.23521 191.1
[M+HCOO]- 471.23615 215.6
[M+CH3COO]- 485.25180 231.3
[M+Na-2H]- 447.21262 203.4
[M]+ 426.23740 199.6
[M]- 426.23850 199.6
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