CID 71729975

Gsk-j4

Structural Information

Molecular Formula
C24H27N5O2
SMILES
CCOC(=O)CCNC1=CC(=NC(=N1)C2=CC=CC=N2)N3CCC4=CC=CC=C4CC3
InChI
InChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)
InChIKey
WBKCKEHGXNWYMO-UHFFFAOYSA-N
Compound name
ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

99
References

604
Patents

417.21646 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22374 204.4
[M+Na]+ 440.20568 208.5
[M-H]- 416.20918 209.7
[M+NH4]+ 435.25028 208.7
[M+K]+ 456.17962 206.6
[M+H-H2O]+ 400.21372 190.5
[M+HCOO]- 462.21466 218.3
[M+CH3COO]- 476.23031 210.5
[M+Na-2H]- 438.19113 207.8
[M]+ 417.21591 200.9
[M]- 417.21701 200.9
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