CID 3061024

78535-05-4

Structural Information

Molecular Formula
C21H25N7O2S
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3OCC5=CC=CC=C5
InChI
InChI=1S/C21H25N7O2S/c29-31-12-10-27(11-13-31)19-17-18(25-21(26-19)28-8-6-22-7-9-28)20(24-15-23-17)30-14-16-4-2-1-3-5-16/h1-5,15,22H,6-14H2
InChIKey
UUAAOLXGDBTJHR-UHFFFAOYSA-N
Compound name
4-(8-phenylmethoxy-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

0
References

7
Patents

439.17905 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.18633 203.7
[M+Na]+ 462.16827 208.8
[M-H]- 438.17177 204.6
[M+NH4]+ 457.21287 202.9
[M+K]+ 478.14221 199.2
[M+H-H2O]+ 422.17631 189.5
[M+HCOO]- 484.17725 204.3
[M+CH3COO]- 498.19290 207.1
[M+Na-2H]- 460.15372 204.4
[M]+ 439.17850 197.3
[M]- 439.17960 197.3
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