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]+ 364.176806 189.1
[M+Na]+ 386.158748 200.9
[M-H]- 362.162254 192.6
[M+NH4]+ 381.203353 199.6
[M+K]+ 402.132688 192.5
[M+H-H2O]+ 346.166790 178.5
[M+HCOO]- 408.167731 207.6
[M+CH3COO]- 422.183381 198.9
[M+Na-2H]- 384.144196 193.6
[M]+ 363.16898142 193.1
[M]- 363.17007858 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.