CID 3072356

142287-35-2

Structural Information

Molecular Formula
C24H26N8OS
SMILES
CC1=NC=C2C(=N1)N(C(=S)N(C2=O)CCCN3CCN(CC3)C4=NC=CC=N4)C5=CC=CC=C5
InChI
InChI=1S/C24H26N8OS/c1-18-27-17-20-21(28-18)32(19-7-3-2-4-8-19)24(34)31(22(20)33)12-6-11-29-13-15-30(16-14-29)23-25-9-5-10-26-23/h2-5,7-10,17H,6,11-16H2,1H3
InChIKey
GUZZSOKLLWQGEL-UHFFFAOYSA-N
Compound name
7-methyl-1-phenyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-sulfanylidenepyrimido[4,5-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.19504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20232 213.0
[M+Na]+ 497.18426 231.1
[M+NH4]+ 492.22886 217.6
[M+K]+ 513.15820 220.1
[M-H]- 473.18776 217.9
[M+Na-2H]- 495.16971 222.1
[M]+ 474.19449 217.4
[M]- 474.19559 217.4
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.