CID 3267400

476480-62-3

Structural Information

Molecular Formula
C20H21N5O2
SMILES
CCCNC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)NC(=O)N2C
InChI
InChI=1S/C20H21N5O2/c1-3-11-21-19-22-17-16(18(26)23-20(27)24(17)2)25(19)12-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,3,11-12H2,1-2H3,(H,21,22)(H,23,26,27)
InChIKey
RBUAMIHVRKNMAG-UHFFFAOYSA-N
Compound name
3-methyl-7-(naphthalen-1-ylmethyl)-8-(propylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.16953 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.17681 189.1
[M+Na]+ 386.15875 200.9
[M-H]- 362.16225 192.6
[M+NH4]+ 381.20335 199.6
[M+K]+ 402.13269 192.5
[M+H-H2O]+ 346.16679 178.5
[M+HCOO]- 408.16773 207.6
[M+CH3COO]- 422.18338 198.9
[M+Na-2H]- 384.14420 193.6
[M]+ 363.16898 193.1
[M]- 363.17008 193.1
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.