CID 659506

Mls000037491

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCC3=CC=CC=C3)CC=C
InChI
InChI=1S/C18H21N5O2/c1-4-12-23-14-15(21(2)18(25)22(3)16(14)24)20-17(23)19-11-10-13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3,(H,19,20)
InChIKey
GMZFNHMEVCUFRT-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(2-phenylethylamino)-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

339.16953 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 181.7
[M+Na]+ 362.15875 196.7
[M+NH4]+ 357.20335 186.7
[M+K]+ 378.13269 191.1
[M-H]- 338.16225 183.6
[M+Na-2H]- 360.14420 187.7
[M]+ 339.16898 184.2
[M]- 339.17008 184.2
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.