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 208.6
[M+Na]+ 506.14034 215.4
[M-H]- 482.14384 210.6
[M+NH4]+ 501.18494 207.8
[M+K]+ 522.11428 204.9
[M+H-H2O]+ 466.14838 196.4
[M+HCOO]- 528.14932 206.5
[M+CH3COO]- 542.16497 212.2
[M+Na-2H]- 504.12579 207.9
[M]+ 483.15057 205.1
[M]- 483.15167 205.1
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