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]+ 336.14548 182.2
[M+Na]+ 358.12742 196.3
[M-H]- 334.13092 187.3
[M+NH4]+ 353.17202 194.6
[M+K]+ 374.10136 188.7
[M+H-H2O]+ 318.13546 172.0
[M+HCOO]- 380.13640 202.2
[M+CH3COO]- 394.15205 193.6
[M+Na-2H]- 356.11287 186.2
[M]+ 335.13765 186.9
[M]- 335.13875 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.