CID 3036794

Rx-ra 85

Structural Information

Molecular Formula
C22H27N7OS2
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3SCCC5=CC=CC=C5
InChI
InChI=1S/C22H27N7OS2/c30-32-14-11-28(12-15-32)20-18-19(26-22(27-20)29-9-7-23-8-10-29)21(25-16-24-18)31-13-6-17-4-2-1-3-5-17/h1-5,16,23H,6-15H2
InChIKey
SFLXZGLWKMACEP-UHFFFAOYSA-N
Compound name
4-[8-(2-phenylethylsulfanyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

469.17184 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.17912 202.2
[M+Na]+ 492.16106 208.1
[M-H]- 468.16456 202.7
[M+NH4]+ 487.20566 201.5
[M+K]+ 508.13500 196.9
[M+H-H2O]+ 452.16910 190.5
[M+HCOO]- 514.17004 198.7
[M+CH3COO]- 528.18569 205.5
[M+Na-2H]- 490.14651 202.1
[M]+ 469.17129 196.3
[M]- 469.17239 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe