CID 208251

31840-19-4

Structural Information

Molecular Formula
C17H22N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CN=CC=C3)CCN(C)C
InChI
InChI=1S/C17H22N6O2/c1-20(2)8-9-23-13(10-12-6-5-7-18-11-12)19-15-14(23)16(24)22(4)17(25)21(15)3/h5-7,11H,8-10H2,1-4H3
InChIKey
JIVUSALLSLGYNU-UHFFFAOYSA-N
Compound name
7-[2-(dimethylamino)ethyl]-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

342.18042 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18770 183.7
[M+Na]+ 365.16964 196.3
[M-H]- 341.17314 187.9
[M+NH4]+ 360.21424 194.4
[M+K]+ 381.14358 190.8
[M+H-H2O]+ 325.17768 172.8
[M+HCOO]- 387.17862 204.2
[M+CH3COO]- 401.19427 220.1
[M+Na-2H]- 363.15509 186.6
[M]+ 342.17987 191.4
[M]- 342.18097 191.4
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.