CID 499742

Chembl315072

Structural Information

Molecular Formula
C22H30N6O2
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NC(C)C
InChI
InChI=1S/C22H30N6O2/c1-15(2)25-18-6-5-9-23-20(18)27-10-12-28(13-11-27)22(30)19-8-7-17(14-24-19)21(29)26-16(3)4/h5-9,14-16,25H,10-13H2,1-4H3,(H,26,29)
InChIKey
OBBQWJZKPADJFX-UHFFFAOYSA-N
Compound name
N-propan-2-yl-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

410.243 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.25028 201.4
[M+Na]+ 433.23222 203.0
[M-H]- 409.23572 204.7
[M+NH4]+ 428.27682 204.8
[M+K]+ 449.20616 198.5
[M+H-H2O]+ 393.24026 188.8
[M+HCOO]- 455.24120 213.5
[M+CH3COO]- 469.25685 232.2
[M+Na-2H]- 431.21767 200.1
[M]+ 410.24245 197.1
[M]- 410.24355 197.1
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