CID 659506

7-allyl-1,3-dimethyl-8-(phenethylamino)-1h-purine-2,6(3h,7h)-dione

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]+ 340.176806 182.7
[M+Na]+ 362.158748 194.9
[M-H]- 338.162254 186.6
[M+NH4]+ 357.203353 194.1
[M+K]+ 378.132688 187.7
[M+H-H2O]+ 322.166790 172.3
[M+HCOO]- 384.167731 203.9
[M+CH3COO]- 398.183381 216.2
[M+Na-2H]- 360.144196 185.7
[M]+ 339.16898142 188.4
[M]- 339.17007858 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.