CID 132466

Rx-ra 69

Structural Information

Molecular Formula
C21H25N7OS
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCOCC4)N=CN=C3SCC5=CC=CC=C5
InChI
InChI=1S/C21H25N7OS/c1-2-4-16(5-3-1)14-30-20-18-17(23-15-24-20)19(27-10-12-29-13-11-27)26-21(25-18)28-8-6-22-7-9-28/h1-5,15,22H,6-14H2
InChIKey
LUGKHBNNJJSVLE-UHFFFAOYSA-N
Compound name
4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

276
Patents

423.18414 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19142 198.1
[M+Na]+ 446.17336 213.4
[M+NH4]+ 441.21796 204.0
[M+K]+ 462.14730 203.7
[M-H]- 422.17686 204.3
[M+Na-2H]- 444.15881 205.9
[M]+ 423.18359 202.4
[M]- 423.18469 202.4
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

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