CID 9865515

Mocetinostat

Structural Information

Molecular Formula
C23H20N6O
SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4
InChI
InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
InChIKey
HRNLUBSXIHFDHP-UHFFFAOYSA-N
Compound name
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

129
References

18075
Patents

396.16986 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.177136 193.7
[M+Na]+ 419.159078 198.8
[M-H]- 395.162584 201.7
[M+NH4]+ 414.203683 198.2
[M+K]+ 435.133018 190.9
[M+H-H2O]+ 379.167120 180.2
[M+HCOO]- 441.168061 214.9
[M+CH3COO]- 455.183711 201.3
[M+Na-2H]- 417.144526 200.3
[M]+ 396.16931142 190.1
[M]- 396.17040858 190.1
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