CID 4315630

476480-74-7

Structural Information

Molecular Formula
C15H19N5O3
SMILES
CCCCN1C2=C(N=C1NCC3=CC=CO3)N(C(=O)NC2=O)C
InChI
InChI=1S/C15H19N5O3/c1-3-4-7-20-11-12(19(2)15(22)18-13(11)21)17-14(20)16-9-10-6-5-8-23-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)(H,18,21,22)
InChIKey
VYRNTOSKWQKCKY-UHFFFAOYSA-N
Compound name
7-butyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1488 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15608 173.2
[M+Na]+ 340.13802 184.8
[M-H]- 316.14152 176.9
[M+NH4]+ 335.18262 185.2
[M+K]+ 356.11196 180.2
[M+H-H2O]+ 300.14606 164.3
[M+HCOO]- 362.14700 194.0
[M+CH3COO]- 376.16265 206.9
[M+Na-2H]- 338.12347 175.7
[M]+ 317.14825 179.3
[M]- 317.14935 179.3
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.