CID 943752

476481-42-2

Structural Information

Molecular Formula
C13H15N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CO3)CCO
InChI
InChI=1S/C13H15N5O4/c1-17-10-9(11(20)16-13(17)21)18(4-5-19)12(15-10)14-7-8-3-2-6-22-8/h2-3,6,19H,4-5,7H2,1H3,(H,14,15)(H,16,20,21)
InChIKey
VSFGLWLXBWERSO-UHFFFAOYSA-N
Compound name
8-(furan-2-ylmethylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1124 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.11968 166.8
[M+Na]+ 328.10162 178.6
[M-H]- 304.10512 169.6
[M+NH4]+ 323.14622 178.5
[M+K]+ 344.07556 174.3
[M+H-H2O]+ 288.10966 158.4
[M+HCOO]- 350.11060 187.0
[M+CH3COO]- 364.12625 178.3
[M+Na-2H]- 326.08707 170.1
[M]+ 305.11185 171.8
[M]- 305.11295 171.8
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.