CID 3061030

78552-31-5

Structural Information

Molecular Formula
C22H28N8OS
SMILES
CN(CC1=CC=CC=C1)C2=NC=NC3=C2N=C(N=C3N4CCS(=O)CC4)N5CCNCC5
InChI
InChI=1S/C22H28N8OS/c1-28(15-17-5-3-2-4-6-17)20-19-18(24-16-25-20)21(29-11-13-32(31)14-12-29)27-22(26-19)30-9-7-23-8-10-30/h2-6,16,23H,7-15H2,1H3
InChIKey
XQZMYQNZMUBCRQ-UHFFFAOYSA-N
Compound name
N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

452.2107 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.21798 205.8
[M+Na]+ 475.19992 210.0
[M-H]- 451.20342 207.9
[M+NH4]+ 470.24452 204.9
[M+K]+ 491.17386 200.8
[M+H-H2O]+ 435.20796 191.5
[M+HCOO]- 497.20890 207.4
[M+CH3COO]- 511.22455 209.2
[M+Na-2H]- 473.18537 206.9
[M]+ 452.21015 199.2
[M]- 452.21125 199.2
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