CID 54760385

Ruserontinib

Structural Information

Molecular Formula
C24H29N9
SMILES
CC(C)N1C2=NC(=NC=C2N=C1NC3=CN=CC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
InChI
InChI=1S/C24H29N9/c1-17(2)33-22-21(29-24(33)28-19-5-4-10-25-15-19)16-26-23(30-22)27-18-6-8-20(9-7-18)32-13-11-31(3)12-14-32/h4-10,15-17H,11-14H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKey
WSOHOUHPUOAXIN-UHFFFAOYSA-N
Compound name
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

184
Patents

443.25458 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.26186 208.7
[M+Na]+ 466.24380 215.0
[M-H]- 442.24730 213.4
[M+NH4]+ 461.28840 209.7
[M+K]+ 482.21774 205.4
[M+H-H2O]+ 426.25184 193.6
[M+HCOO]- 488.25278 220.8
[M+CH3COO]- 502.26843 214.0
[M+Na-2H]- 464.22925 211.3
[M]+ 443.25403 206.1
[M]- 443.25513 206.1
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