CID 936021

476480-58-7

Structural Information

Molecular Formula
C18H17N5O2
SMILES
CNC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H17N5O2/c1-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKey
SNWSNSXZWBFIAK-UHFFFAOYSA-N
Compound name
3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.1382 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.145476 180.4
[M+Na]+ 358.127418 193.1
[M-H]- 334.130924 184.2
[M+NH4]+ 353.172023 192.1
[M+K]+ 374.101358 185.1
[M+H-H2O]+ 318.135460 170.2
[M+HCOO]- 380.136401 199.6
[M+CH3COO]- 394.152051 191.1
[M+Na-2H]- 356.112866 185.9
[M]+ 335.13765142 183.8
[M]- 335.13874858 183.8
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.