CID 209314

Theophylline, 8-ethyl-7-(2-piperidinoethoxy)-

Structural Information

Molecular Formula
C16H25N5O3
SMILES
CCC1=NC2=C(N1OCCN3CCCCC3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C16H25N5O3/c1-4-12-17-14-13(15(22)19(3)16(23)18(14)2)21(12)24-11-10-20-8-6-5-7-9-20/h4-11H2,1-3H3
InChIKey
JNEBFTUYNMCPCB-UHFFFAOYSA-N
Compound name
8-ethyl-1,3-dimethyl-7-(2-piperidin-1-ylethoxy)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.19574 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20302 182.4
[M+Na]+ 358.18496 192.9
[M-H]- 334.18846 184.0
[M+NH4]+ 353.22956 192.7
[M+K]+ 374.15890 187.7
[M+H-H2O]+ 318.19300 171.7
[M+HCOO]- 380.19394 197.5
[M+CH3COO]- 394.20959 212.2
[M+Na-2H]- 356.17041 182.6
[M]+ 335.19519 186.4
[M]- 335.19629 186.4
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.