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]+ 390.192456 196.2
[M+Na]+ 412.174398 207.5
[M-H]- 388.177904 204.4
[M+NH4]+ 407.219003 205.4
[M+K]+ 428.148338 200.7
[M+H-H2O]+ 372.182440 183.9
[M+HCOO]- 434.183381 217.4
[M+CH3COO]- 448.199031 206.6
[M+Na-2H]- 410.159846 198.7
[M]+ 389.18463142 202.3
[M]- 389.18572858 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.