CID 6448978

(e)-8-(4-methoxy-2,5-dimethylstyryl)caffeine

Structural Information

Molecular Formula
C19H22N4O3
SMILES
CC1=CC(=C(C=C1OC)C)/C=C/C2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H22N4O3/c1-11-10-14(26-6)12(2)9-13(11)7-8-15-20-17-16(21(15)3)18(24)23(5)19(25)22(17)4/h7-10H,1-6H3/b8-7+
InChIKey
HYJNXAOWTWJLMD-BQYQJAHWSA-N
Compound name
8-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

354.1692 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17648 186.6
[M+Na]+ 377.15842 201.8
[M-H]- 353.16192 191.6
[M+NH4]+ 372.20302 198.6
[M+K]+ 393.13236 195.2
[M+H-H2O]+ 337.16646 177.3
[M+HCOO]- 399.16740 206.5
[M+CH3COO]- 413.18305 219.5
[M+Na-2H]- 375.14387 186.3
[M]+ 354.16865 195.8
[M]- 354.16975 195.8
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