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 182.7
[M+Na]+ 362.15875 194.9
[M-H]- 338.16225 186.6
[M+NH4]+ 357.20335 194.1
[M+K]+ 378.13269 187.7
[M+H-H2O]+ 322.16679 172.3
[M+HCOO]- 384.16773 203.9
[M+CH3COO]- 398.18338 216.2
[M+Na-2H]- 360.14420 185.7
[M]+ 339.16898 188.4
[M]- 339.17008 188.4
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.