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

34
References

474
Patents

389.18518 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.192456 196.0
[M+Na]+ 412.174398 200.5
[M-H]- 388.177904 200.5
[M+NH4]+ 407.219003 200.8
[M+K]+ 428.148338 198.4
[M+H-H2O]+ 372.182440 182.9
[M+HCOO]- 434.183381 209.2
[M+CH3COO]- 448.199031 202.3
[M+Na-2H]- 410.159846 200.1
[M]+ 389.18463142 190.5
[M]- 389.18572858 190.5
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