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]+ 342.192456 182.9
[M+Na]+ 364.174398 193.5
[M-H]- 340.177904 185.1
[M+NH4]+ 359.219003 193.4
[M+K]+ 380.148338 186.1
[M+H-H2O]+ 324.182440 172.5
[M+HCOO]- 386.183381 202.6
[M+CH3COO]- 400.199031 213.4
[M+Na-2H]- 362.159846 186.4
[M]+ 341.18463142 187.1
[M]- 341.18572858 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.