CID 3060125

8-(2-diethylaminoethyl-thio)-4-(1-oxidothiomorpholino)-2-piperazino-pyrimido(5,4-d)pyrimidine

Structural Information

Molecular Formula
C20H32N8OS2
SMILES
CCN(CC)CCSC1=NC=NC2=C1N=C(N=C2N3CCS(=O)CC3)N4CCNCC4
InChI
InChI=1S/C20H32N8OS2/c1-3-26(4-2)9-12-30-19-17-16(22-15-23-19)18(27-10-13-31(29)14-11-27)25-20(24-17)28-7-5-21-6-8-28/h15,21H,3-14H2,1-2H3
InChIKey
FLQIBLHKACMKDN-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

464.21405 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22133 201.7
[M+Na]+ 487.20327 206.1
[M-H]- 463.20677 200.5
[M+NH4]+ 482.24787 202.0
[M+K]+ 503.17721 197.1
[M+H-H2O]+ 447.21131 190.8
[M+HCOO]- 509.21225 198.6
[M+CH3COO]- 523.22790 204.9
[M+Na-2H]- 485.18872 200.8
[M]+ 464.21350 198.4
[M]- 464.21460 198.4
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