CID 6445882

(e)-8-(3,4,5-trimethoxystyryl)caffeine

Structural Information

Molecular Formula
C19H22N4O5
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C19H22N4O5/c1-21-14(20-17-15(21)18(24)23(3)19(25)22(17)2)8-7-11-9-12(26-4)16(28-6)13(10-11)27-5/h7-10H,1-6H3/b8-7+
InChIKey
KIAYWZXEAJWSGJ-BQYQJAHWSA-N
Compound name
1,3,7-trimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

175
Patents

386.15903 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16631 194.0
[M+Na]+ 409.14825 209.6
[M+NH4]+ 404.19285 197.6
[M+K]+ 425.12219 205.5
[M-H]- 385.15175 194.5
[M+Na-2H]- 407.13370 197.8
[M]+ 386.15848 196.2
[M]- 386.15958 196.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe