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]+ 336.203016 182.4
[M+Na]+ 358.184958 192.9
[M-H]- 334.188464 184.0
[M+NH4]+ 353.229563 192.7
[M+K]+ 374.158898 187.7
[M+H-H2O]+ 318.193000 171.7
[M+HCOO]- 380.193941 197.5
[M+CH3COO]- 394.209591 212.2
[M+Na-2H]- 356.170406 182.6
[M]+ 335.19519142 186.4
[M]- 335.19628858 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.