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]+ 323.182596 180.0
[M+Na]+ 345.164538 191.0
[M-H]- 321.168044 179.3
[M+NH4]+ 340.209143 188.7
[M+K]+ 361.138478 185.0
[M+H-H2O]+ 305.172580 169.4
[M+HCOO]- 367.173521 192.9
[M+CH3COO]- 381.189171 207.1
[M+Na-2H]- 343.149986 180.5
[M]+ 322.17477142 182.0
[M]- 322.17586858 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.