CID 199863

7-(2-hydroxy-3-morpholinopropyl)theophylline

Structural Information

Molecular Formula
C14H21N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCOCC3)O
InChI
InChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3
InChIKey
MPDQZYFYTXUHCN-UHFFFAOYSA-N
Compound name
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.15936 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16664 175.1
[M+Na]+ 346.14858 187.4
[M+NH4]+ 341.19318 178.9
[M+K]+ 362.12252 185.7
[M-H]- 322.15208 175.4
[M+Na-2H]- 344.13403 177.3
[M]+ 323.15881 176.6
[M]- 323.15991 176.6
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.