CID 679704

328271-31-4

Structural Information

Molecular Formula
C17H25N5O2
SMILES
CC(=CCN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)C
InChI
InChI=1S/C17H25N5O2/c1-12(2)8-11-22-13-14(20(3)17(24)19-15(13)23)18-16(22)21-9-6-4-5-7-10-21/h8H,4-7,9-11H2,1-3H3,(H,19,23,24)
InChIKey
TZLWJFWIMGHQEK-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

331.20084 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.208116 180.3
[M+Na]+ 354.190058 188.7
[M-H]- 330.193564 182.1
[M+NH4]+ 349.234663 189.5
[M+K]+ 370.163998 186.3
[M+H-H2O]+ 314.198100 168.5
[M+HCOO]- 376.199041 192.8
[M+CH3COO]- 390.214691 188.7
[M+Na-2H]- 352.175506 179.3
[M]+ 331.20029142 177.0
[M]- 331.20138858 177.0
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.