CID 853501

7-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C14H22N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CN3CCN(CC3)CCO
InChI
InChI=1S/C14H22N6O3/c1-16-12-11(13(22)17(2)14(16)23)20(9-15-12)10-19-5-3-18(4-6-19)7-8-21/h9,21H,3-8,10H2,1-2H3
InChIKey
WNRJIVKMPVWTBN-UHFFFAOYSA-N
Compound name
7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.17532 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18260 180.0
[M+Na]+ 345.16454 191.0
[M-H]- 321.16804 179.3
[M+NH4]+ 340.20914 188.7
[M+K]+ 361.13848 185.0
[M+H-H2O]+ 305.17258 169.4
[M+HCOO]- 367.17352 192.9
[M+CH3COO]- 381.18917 207.1
[M+Na-2H]- 343.14999 180.5
[M]+ 322.17477 182.0
[M]- 322.17587 182.0
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.