CID 6448872

(e)-8-(2,5-dimethylstyryl)-1,3-diethylxanthine hemihydrate

Structural Information

Molecular Formula
C19H22N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=C(C=CC(=C3)C)C
InChI
InChI=1S/C19H22N4O2/c1-5-22-17-16(18(24)23(6-2)19(22)25)20-15(21-17)10-9-14-11-12(3)7-8-13(14)4/h7-11H,5-6H2,1-4H3,(H,20,21)/b10-9+
InChIKey
YSMHNOXOHFXVFM-MDZDMXLPSA-N
Compound name
8-[(E)-2-(2,5-dimethylphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

338.1743 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18158 184.3
[M+Na]+ 361.16352 197.6
[M-H]- 337.16702 187.1
[M+NH4]+ 356.20812 195.8
[M+K]+ 377.13746 189.3
[M+H-H2O]+ 321.17156 174.7
[M+HCOO]- 383.17250 202.6
[M+CH3COO]- 397.18815 212.4
[M+Na-2H]- 359.14897 184.8
[M]+ 338.17375 189.5
[M]- 338.17485 189.5
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