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]+ 336.14548 180.4
[M+Na]+ 358.12742 193.1
[M-H]- 334.13092 184.2
[M+NH4]+ 353.17202 192.1
[M+K]+ 374.10136 185.1
[M+H-H2O]+ 318.13546 170.2
[M+HCOO]- 380.13640 199.6
[M+CH3COO]- 394.15205 191.1
[M+Na-2H]- 356.11287 185.9
[M]+ 335.13765 183.8
[M]- 335.13875 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.