CID 64138

8-n,n-dibenzylaminocaffeine

Structural Information

Molecular Formula
C22H23N5O2
SMILES
CN1C2=C(N=C1N(CC3=CC=CC=C3)CC4=CC=CC=C4)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C22H23N5O2/c1-24-18-19(25(2)22(29)26(3)20(18)28)23-21(24)27(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3
InChIKey
RELWZSIMCNXVCC-UHFFFAOYSA-N
Compound name
8-(dibenzylamino)-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.18518 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19246 196.2
[M+Na]+ 412.17440 207.5
[M-H]- 388.17790 204.4
[M+NH4]+ 407.21900 205.4
[M+K]+ 428.14834 200.7
[M+H-H2O]+ 372.18244 183.9
[M+HCOO]- 434.18338 217.4
[M+CH3COO]- 448.19903 206.6
[M+Na-2H]- 410.15985 198.7
[M]+ 389.18463 202.3
[M]- 389.18573 202.3
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.