CID 1504406

Brn 5664850

Structural Information

Molecular Formula
C21H25N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C21H25N5O4/c1-23-18-17(19(28)24(2)21(23)29)26(20(22-18)25-11-5-4-6-12-25)13-16(27)14-7-9-15(30-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3
InChIKey
SQSYEEJQSVKUJX-UHFFFAOYSA-N
Compound name
7-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.19064 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.19792 200.6
[M+Na]+ 434.17986 210.4
[M-H]- 410.18336 205.6
[M+NH4]+ 429.22446 206.9
[M+K]+ 450.15380 204.2
[M+H-H2O]+ 394.18790 188.5
[M+HCOO]- 456.18884 214.4
[M+CH3COO]- 470.20449 208.9
[M+Na-2H]- 432.16531 198.9
[M]+ 411.19009 204.0
[M]- 411.19119 204.0
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

No patent data available for this compound.