CID 3053827

3-pyridinecarboxamide, n-(4-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purin-7-yl)butyl)-

Structural Information

Molecular Formula
C17H20N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCNC(=O)C3=CN=CC=C3
InChI
InChI=1S/C17H20N6O3/c1-21-14-13(16(25)22(2)17(21)26)23(11-20-14)9-4-3-8-19-15(24)12-6-5-7-18-10-12/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,24)
InChIKey
PQFORKCZVGBPFW-UHFFFAOYSA-N
Compound name
N-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1597 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16698 183.2
[M+Na]+ 379.14892 197.0
[M+NH4]+ 374.19352 186.9
[M+K]+ 395.12286 193.2
[M-H]- 355.15242 183.7
[M+Na-2H]- 377.13437 188.6
[M]+ 356.15915 185.0
[M]- 356.16025 185.0
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.