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 187.8
[M+Na]+ 377.15842 204.5
[M+NH4]+ 372.20302 192.6
[M+K]+ 393.13236 199.2
[M-H]- 353.16192 189.2
[M+Na-2H]- 375.14387 192.5
[M]+ 354.16865 190.6
[M]- 354.16975 190.6
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