CID 783993

370583-81-6

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CNC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H21N5O2/c1-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19)
InChIKey
FLZPDVHRJDIJOZ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

327.16953 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 179.2
[M+Na]+ 350.15875 191.6
[M-H]- 326.16225 183.3
[M+NH4]+ 345.20335 191.2
[M+K]+ 366.13269 185.2
[M+H-H2O]+ 310.16679 169.0
[M+HCOO]- 372.16773 200.6
[M+CH3COO]- 386.18338 214.0
[M+Na-2H]- 348.14420 182.7
[M]+ 327.16898 185.3
[M]- 327.17008 185.3
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.