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 199.5
[M+Na]+ 421.19585 208.4
[M-H]- 397.19935 204.5
[M+NH4]+ 416.24045 204.5
[M+K]+ 437.16979 202.7
[M+H-H2O]+ 381.20389 187.3
[M+HCOO]- 443.20483 212.9
[M+CH3COO]- 457.22048 207.4
[M+Na-2H]- 419.18130 198.8
[M]+ 398.20608 200.6
[M]- 398.20718 200.6
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.