CID 3048480

Theophylline, 8-benzyl-7-(1'-morpholino-2'-amino)ethyl-, hydrochloride

Structural Information

Molecular Formula
C20H26N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CC=CC=C3)C(CN)N4CCOCC4
InChI
InChI=1S/C20H26N6O3/c1-23-18-17(19(27)24(2)20(23)28)26(16(13-21)25-8-10-29-11-9-25)15(22-18)12-14-6-4-3-5-7-14/h3-7,16H,8-13,21H2,1-2H3
InChIKey
LSMSVLAIEJKPPY-UHFFFAOYSA-N
Compound name
7-(2-amino-1-morpholin-4-ylethyl)-8-benzyl-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.20663 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21391 196.0
[M+Na]+ 421.19585 209.8
[M+NH4]+ 416.24045 200.1
[M+K]+ 437.16979 206.3
[M-H]- 397.19935 200.1
[M+Na-2H]- 419.18130 200.8
[M]+ 398.20608 198.9
[M]- 398.20718 198.9
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.