CID 1084969

105522-60-9

Structural Information

Molecular Formula
C19H19N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CO3)CCOC4=CC=CC=C4
InChI
InChI=1S/C19H19N5O4/c1-23-16-15(17(25)22-19(23)26)24(9-11-28-13-6-3-2-4-7-13)18(21-16)20-12-14-8-5-10-27-14/h2-8,10H,9,11-12H2,1H3,(H,20,21)(H,22,25,26)
InChIKey
JURHQZDDCLXXTD-UHFFFAOYSA-N
Compound name
8-(furan-2-ylmethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

381.1437 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15098 186.5
[M+Na]+ 404.13292 197.1
[M-H]- 380.13642 193.4
[M+NH4]+ 399.17752 195.1
[M+K]+ 420.10686 192.0
[M+H-H2O]+ 364.14096 176.2
[M+HCOO]- 426.14190 207.3
[M+CH3COO]- 440.15755 196.9
[M+Na-2H]- 402.11837 189.2
[M]+ 381.14315 192.7
[M]- 381.14425 192.7
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.