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 210.0
[M+Na]+ 522.17162 215.7
[M-H]- 498.17512 210.6
[M+NH4]+ 517.21622 208.1
[M+K]+ 538.14556 205.0
[M+H-H2O]+ 482.17966 198.2
[M+HCOO]- 544.18060 206.2
[M+CH3COO]- 558.19625 212.8
[M+Na-2H]- 520.15707 209.1
[M]+ 499.18185 206.0
[M]- 499.18295 206.0
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