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 196.7
[M+Na]+ 418.18496 205.6
[M-H]- 394.18846 202.9
[M+NH4]+ 413.22956 203.5
[M+K]+ 434.15890 203.3
[M+H-H2O]+ 378.19300 183.7
[M+HCOO]- 440.19394 210.5
[M+CH3COO]- 454.20959 204.9
[M+Na-2H]- 416.17041 195.4
[M]+ 395.19519 195.5
[M]- 395.19629 195.5
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.