CID 13371676

7-benzylamino-6-methylthio-4-(1-oxidothiomorpholino)-2-piperazino-pteridine

Structural Information

Molecular Formula
C22H28N8OS2
SMILES
CSC1=NC2=C(N=C1NCC3=CC=CC=C3)N=C(N=C2N4CCS(=O)CC4)N5CCNCC5
InChI
InChI=1S/C22H28N8OS2/c1-32-21-19(24-15-16-5-3-2-4-6-16)26-18-17(25-21)20(29-11-13-33(31)14-12-29)28-22(27-18)30-9-7-23-8-10-30/h2-6,23H,7-15H2,1H3,(H,24,26,27,28)
InChIKey
MUONOFMXHFXGAQ-UHFFFAOYSA-N
Compound name
N-benzyl-6-methylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpteridin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

484.18274 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.19002 204.6
[M+Na]+ 507.17196 210.4
[M-H]- 483.17546 205.3
[M+NH4]+ 502.21656 203.2
[M+K]+ 523.14590 198.9
[M+H-H2O]+ 467.18000 193.2
[M+HCOO]- 529.18094 201.9
[M+CH3COO]- 543.19659 207.6
[M+Na-2H]- 505.15741 205.4
[M]+ 484.18219 198.7
[M]- 484.18329 198.7
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