CID 56963315

Gsk-j1

Structural Information

Molecular Formula
C22H23N5O2
SMILES
C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)O)C4=CC=CC=N4
InChI
InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
InChIKey
AVZCPICCWKMZDT-UHFFFAOYSA-N
Compound name
3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

528
Patents

389.18518 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19246 196.8
[M+Na]+ 412.17440 208.7
[M+NH4]+ 407.21900 201.8
[M+K]+ 428.14834 202.5
[M-H]- 388.17790 200.7
[M+Na-2H]- 410.15985 204.2
[M]+ 389.18463 199.5
[M]- 389.18573 199.5
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