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]+ 332.20812 180.3
[M+Na]+ 354.19006 188.7
[M-H]- 330.19356 182.1
[M+NH4]+ 349.23466 189.5
[M+K]+ 370.16400 186.3
[M+H-H2O]+ 314.19810 168.5
[M+HCOO]- 376.19904 192.8
[M+CH3COO]- 390.21469 188.7
[M+Na-2H]- 352.17551 179.3
[M]+ 331.20029 177.0
[M]- 331.20139 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.