CID 3072359

142287-38-5

Structural Information

Molecular Formula
C26H27ClN6OS
SMILES
CC1=NC=C2C(=N1)N(C(=NC2=O)SCCCN3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C26H27ClN6OS/c1-19-28-18-23-24(29-19)33(21-8-3-2-4-9-21)26(30-25(23)34)35-16-6-11-31-12-14-32(15-13-31)22-10-5-7-20(27)17-22/h2-5,7-10,17-18H,6,11-16H2,1H3
InChIKey
KOWSFINNXNJZGX-UHFFFAOYSA-N
Compound name
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-7-methyl-1-phenylpyrimido[4,5-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.16556 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.17284 221.3
[M+Na]+ 529.15478 240.4
[M+NH4]+ 524.19938 227.9
[M+K]+ 545.12872 227.4
[M-H]- 505.15828 228.1
[M+Na-2H]- 527.14023 231.1
[M]+ 506.16501 226.9
[M]- 506.16611 226.9
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.