CID 3060128

1-piperazineethanol, 4-(8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, s-oxide

Structural Information

Molecular Formula
C23H29N7O2S2
SMILES
C1CN(CCN1CCO)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3SCC5=CC=CC=C5
InChI
InChI=1S/C23H29N7O2S2/c31-13-10-28-6-8-30(9-7-28)23-26-20-19(21(27-23)29-11-14-34(32)15-12-29)24-17-25-22(20)33-16-18-4-2-1-3-5-18/h1-5,17,31H,6-16H2
InChIKey
LQADAAUBVDTOCK-UHFFFAOYSA-N
Compound name
2-[4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

499.1824 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.18968 208.3
[M+Na]+ 522.17162 222.4
[M+NH4]+ 517.21622 213.6
[M+K]+ 538.14556 211.3
[M-H]- 498.17512 212.9
[M+Na-2H]- 520.15707 215.2
[M]+ 499.18185 212.4
[M]- 499.18295 212.4
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

patents stripe