CID 218561

8-(dibenzylamino)theophylline

Structural Information

Molecular Formula
C21H21N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C21H21N5O2/c1-24-18-17(19(27)25(2)21(24)28)22-20(23-18)26(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,22,23)
InChIKey
SIMYYASCPGDFEN-UHFFFAOYSA-N
Compound name
8-(dibenzylamino)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.16953 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17681 190.7
[M+Na]+ 398.15875 201.2
[M-H]- 374.16225 197.5
[M+NH4]+ 393.20335 199.6
[M+K]+ 414.13269 193.8
[M+H-H2O]+ 358.16679 178.8
[M+HCOO]- 420.16773 210.9
[M+CH3COO]- 434.18338 200.6
[M+Na-2H]- 396.14420 194.2
[M]+ 375.16898 194.4
[M]- 375.17008 194.4
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.