CID 6448938

(e)-8-(4-(n,n-dimethylamino)styryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C19H23N5O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C19H23N5O2/c1-5-23-17-16(18(25)24(6-2)19(23)26)20-15(21-17)12-9-13-7-10-14(11-8-13)22(3)4/h7-12H,5-6H2,1-4H3,(H,20,21)/b12-9+
InChIKey
OQKSMHSUAOFGOX-FMIVXFBMSA-N
Compound name
8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

353.18518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.19246 187.2
[M+Na]+ 376.17440 198.8
[M-H]- 352.17790 191.2
[M+NH4]+ 371.21900 198.1
[M+K]+ 392.14834 191.9
[M+H-H2O]+ 336.18244 177.0
[M+HCOO]- 398.18338 207.2
[M+CH3COO]- 412.19903 219.4
[M+Na-2H]- 374.15985 188.7
[M]+ 353.18463 192.7
[M]- 353.18573 192.7
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

patents stripe