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 185.1
[M+Na]+ 379.14892 196.3
[M-H]- 355.15242 187.7
[M+NH4]+ 374.19352 194.0
[M+K]+ 395.12286 190.2
[M+H-H2O]+ 339.15696 174.1
[M+HCOO]- 401.15790 204.5
[M+CH3COO]- 415.17355 217.3
[M+Na-2H]- 377.13437 188.4
[M]+ 356.15915 191.1
[M]- 356.16025 191.1
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.