CID 6448751

(e)-8-(2,3,4-trimethoxystyryl)caffeine

Structural Information

Molecular Formula
C19H22N4O5
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=C(C(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C19H22N4O5/c1-21-13(20-17-14(21)18(24)23(3)19(25)22(17)2)10-8-11-7-9-12(26-4)16(28-6)15(11)27-5/h7-10H,1-6H3/b10-8+
InChIKey
UJGDBYAMGXASBC-CSKARUKUSA-N
Compound name
1,3,7-trimethyl-8-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
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