CID 938258

476480-20-3

Structural Information

Molecular Formula
C18H17N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C18H17N5O2/c1-21-15-14(16(24)22(2)18(21)25)23(17(19)20-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKey
KDHGSDHKXJHBQZ-UHFFFAOYSA-N
Compound name
8-amino-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1382 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.145476 182.2
[M+Na]+ 358.127418 196.3
[M-H]- 334.130924 187.3
[M+NH4]+ 353.172023 194.6
[M+K]+ 374.101358 188.7
[M+H-H2O]+ 318.135460 172.0
[M+HCOO]- 380.136401 202.2
[M+CH3COO]- 394.152051 193.6
[M+Na-2H]- 356.112866 186.2
[M]+ 335.13765142 186.9
[M]- 335.13874858 186.9
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.