CID 3061031

8-benzylamino-4-(1-oxido-thiomorpholino)-2-piperazino-pyrimido(5,4-d)pyrimidine

Structural Information

Molecular Formula
C21H26N8OS
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3NCC5=CC=CC=C5
InChI
InChI=1S/C21H26N8OS/c30-31-12-10-28(11-13-31)20-18-17(26-21(27-20)29-8-6-22-7-9-29)19(25-15-24-18)23-14-16-4-2-1-3-5-16/h1-5,15,22H,6-14H2,(H,23,24,25)
InChIKey
VHUDRBVSGPPPMR-UHFFFAOYSA-N
Compound name
N-benzyl-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

438.19504 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.20232 201.6
[M+Na]+ 461.18426 206.3
[M-H]- 437.18776 202.6
[M+NH4]+ 456.22886 200.8
[M+K]+ 477.15820 196.0
[M+H-H2O]+ 421.19230 187.7
[M+HCOO]- 483.19324 203.2
[M+CH3COO]- 497.20889 205.0
[M+Na-2H]- 459.16971 203.7
[M]+ 438.19449 193.7
[M]- 438.19559 193.7
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