CID 3072358

Pyrimido(4,5-d)pyrimidin-4(1h)-one, 7-methyl-1-phenyl-2-((3-(4-phenyl-1-piperazinyl)propyl)thio)-

Structural Information

Molecular Formula
C26H28N6OS
SMILES
CC1=NC=C2C(=N1)N(C(=NC2=O)SCCCN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H28N6OS/c1-20-27-19-23-24(28-20)32(22-11-6-3-7-12-22)26(29-25(23)33)34-18-8-13-30-14-16-31(17-15-30)21-9-4-2-5-10-21/h2-7,9-12,19H,8,13-18H2,1H3
InChIKey
AXCVDDMKLXLCRV-UHFFFAOYSA-N
Compound name
7-methyl-1-phenyl-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]pyrimido[4,5-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.20453 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21181 217.0
[M+Na]+ 495.19375 224.3
[M-H]- 471.19725 221.1
[M+NH4]+ 490.23835 217.4
[M+K]+ 511.16769 213.4
[M+H-H2O]+ 455.20179 202.2
[M+HCOO]- 517.20273 222.4
[M+CH3COO]- 531.21838 221.7
[M+Na-2H]- 493.17920 217.5
[M]+ 472.20398 216.2
[M]- 472.20508 216.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.