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 176.5
[M+Na]+ 346.14858 186.3
[M-H]- 322.15208 177.6
[M+NH4]+ 341.19318 184.9
[M+K]+ 362.12252 182.7
[M+H-H2O]+ 306.15662 166.4
[M+HCOO]- 368.15756 189.2
[M+CH3COO]- 382.17321 206.2
[M+Na-2H]- 344.13403 177.4
[M]+ 323.15881 179.1
[M]- 323.15991 179.1
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

patents stripe