CID 207805

Nv 15

Structural Information

Molecular Formula
C16H20N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CN=CC=C3)CCCN
InChI
InChI=1S/C16H20N6O2/c1-20-14-13(15(23)21(2)16(20)24)22(8-4-6-17)12(19-14)9-11-5-3-7-18-10-11/h3,5,7,10H,4,6,8-9,17H2,1-2H3
InChIKey
HEPDEQCZRNVVJT-UHFFFAOYSA-N
Compound name
7-(3-aminopropyl)-1,3-dimethyl-8-(pyridin-3-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.16476 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17204 180.6
[M+Na]+ 351.15398 193.5
[M-H]- 327.15748 183.0
[M+NH4]+ 346.19858 190.9
[M+K]+ 367.12792 186.5
[M+H-H2O]+ 311.16202 170.0
[M+HCOO]- 373.16296 200.3
[M+CH3COO]- 387.17861 191.2
[M+Na-2H]- 349.13943 183.5
[M]+ 328.16421 185.8
[M]- 328.16531 185.8
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.