CID 3060130

8-benzylthio-2-(n-formylpiperazino)-4-(1-oxidothiomorpholino)-pyrimido(5,4-d)pyrimidine

Structural Information

Molecular Formula
C22H25N7O2S2
SMILES
C1CN(CCN1C=O)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3SCC5=CC=CC=C5
InChI
InChI=1S/C22H25N7O2S2/c30-16-27-6-8-29(9-7-27)22-25-19-18(20(26-22)28-10-12-33(31)13-11-28)23-15-24-21(19)32-14-17-4-2-1-3-5-17/h1-5,15-16H,6-14H2
InChIKey
GXEORDVOKOIELR-UHFFFAOYSA-N
Compound name
4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

483.15112 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.15840 204.4
[M+Na]+ 506.14034 219.3
[M+NH4]+ 501.18494 209.9
[M+K]+ 522.11428 207.9
[M-H]- 482.14384 209.2
[M+Na-2H]- 504.12579 211.9
[M]+ 483.15057 208.7
[M]- 483.15167 208.7
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