CID 645616

476481-36-4

Structural Information

Molecular Formula
C21H25N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H25N5O3/c1-23-18-17(19(28)24(2)21(23)29)26(14-16(27)15-10-6-5-7-11-15)20(22-18)25-12-8-3-4-9-13-25/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3
InChIKey
LZRWUNJOJNESJL-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

395.19574 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.20302 196.5
[M+Na]+ 418.18496 208.8
[M+NH4]+ 413.22956 200.3
[M+K]+ 434.15890 205.5
[M-H]- 394.18846 198.4
[M+Na-2H]- 416.17041 201.6
[M]+ 395.19519 198.7
[M]- 395.19629 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

literature stripe

Patent stripe

No patent data available for this compound.