CID 651611

302788-70-1

Structural Information

Molecular Formula
C20H32N6O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCN4CCCCCC4
InChI
InChI=1S/C20H32N6O2/c1-23-17-16(18(27)22-20(23)28)26(15-14-24-10-6-2-3-7-11-24)19(21-17)25-12-8-4-5-9-13-25/h2-15H2,1H3,(H,22,27,28)
InChIKey
BUGSHYCRAVCTKK-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-7-[2-(azepan-1-yl)ethyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

388.25867 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.26595 200.4
[M+Na]+ 411.24789 207.9
[M-H]- 387.25139 204.7
[M+NH4]+ 406.29249 205.3
[M+K]+ 427.22183 204.8
[M+H-H2O]+ 371.25593 185.9
[M+HCOO]- 433.25687 208.1
[M+CH3COO]- 447.27252 205.4
[M+Na-2H]- 409.23334 197.3
[M]+ 388.25812 192.5
[M]- 388.25922 192.5
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.