CID 1081319

476480-33-8

Structural Information

Molecular Formula
C22H19N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CO3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C22H19N5O3/c1-26-19-18(20(28)25-22(26)29)27(21(24-19)23-12-16-9-5-11-30-16)13-15-8-4-7-14-6-2-3-10-17(14)15/h2-11H,12-13H2,1H3,(H,23,24)(H,25,28,29)
InChIKey
FIIFGSDNNJBLEA-UHFFFAOYSA-N
Compound name
8-(furan-2-ylmethylamino)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1488 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15608 194.2
[M+Na]+ 424.13802 206.9
[M-H]- 400.14152 202.7
[M+NH4]+ 419.18262 203.2
[M+K]+ 440.11196 199.8
[M+H-H2O]+ 384.14606 183.9
[M+HCOO]- 446.14700 214.7
[M+CH3COO]- 460.16265 204.8
[M+Na-2H]- 422.12347 197.8
[M]+ 401.14825 200.6
[M]- 401.14935 200.6
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.