CID 3315100

476480-73-6

Structural Information

Molecular Formula
C18H23N5O2
SMILES
CCCCN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H23N5O2/c1-3-4-12-23-14-15(22(2)18(25)21-16(14)24)20-17(23)19-11-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKey
FPSVEXJRNRFJOD-UHFFFAOYSA-N
Compound name
7-butyl-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.18518 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.19246 182.9
[M+Na]+ 364.17440 193.5
[M-H]- 340.17790 185.1
[M+NH4]+ 359.21900 193.4
[M+K]+ 380.14834 186.1
[M+H-H2O]+ 324.18244 172.5
[M+HCOO]- 386.18338 202.6
[M+CH3COO]- 400.19903 213.4
[M+Na-2H]- 362.15985 186.4
[M]+ 341.18463 187.1
[M]- 341.18573 187.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.