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]+ 396.203016 196.7
[M+Na]+ 418.184958 205.6
[M-H]- 394.188464 202.9
[M+NH4]+ 413.229563 203.5
[M+K]+ 434.158898 203.3
[M+H-H2O]+ 378.193000 183.7
[M+HCOO]- 440.193941 210.5
[M+CH3COO]- 454.209591 204.9
[M+Na-2H]- 416.170406 195.4
[M]+ 395.19519142 195.5
[M]- 395.19628858 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.