CID 3039339

Es 770

Structural Information

Molecular Formula
C16H20N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CNCC3=CN=CC=C3)O
InChI
InChI=1S/C16H20N6O3/c1-20-14-13(15(24)21(2)16(20)25)22(10-19-14)9-12(23)8-18-7-11-4-3-5-17-6-11/h3-6,10,12,18,23H,7-9H2,1-2H3
InChIKey
HKGXCEJNBLNQIH-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-(pyridin-3-ylmethylamino)propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1597 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16698 181.4
[M+Na]+ 367.14892 192.3
[M-H]- 343.15242 182.9
[M+NH4]+ 362.19352 190.2
[M+K]+ 383.12286 186.3
[M+H-H2O]+ 327.15696 171.0
[M+HCOO]- 389.15790 199.6
[M+CH3COO]- 403.17355 213.6
[M+Na-2H]- 365.13437 185.0
[M]+ 344.15915 186.2
[M]- 344.16025 186.2
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.