CID 1084970

105522-56-3

Structural Information

Molecular Formula
C20H25N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCOC4=CC=CC=C4
InChI
InChI=1S/C20H25N5O3/c1-23-17-16(18(26)22-20(23)27)25(13-14-28-15-9-5-4-6-10-15)19(21-17)24-11-7-2-3-8-12-24/h4-6,9-10H,2-3,7-8,11-14H2,1H3,(H,22,26,27)
InChIKey
ZIQGZKIBJUPBHB-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

383.19574 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.20302 194.2
[M+Na]+ 406.18496 202.2
[M-H]- 382.18846 198.8
[M+NH4]+ 401.22956 200.6
[M+K]+ 422.15890 199.3
[M+H-H2O]+ 366.19300 180.9
[M+HCOO]- 428.19394 207.6
[M+CH3COO]- 442.20959 201.8
[M+Na-2H]- 404.17041 194.5
[M]+ 383.19519 191.7
[M]- 383.19629 191.7
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.