CID 6448750

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

Structural Information

Molecular Formula
C18H20N4O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=C(C(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C18H20N4O5/c1-21-16-13(17(23)22(2)18(21)24)19-12(20-16)9-7-10-6-8-11(25-3)15(27-5)14(10)26-4/h6-9H,1-5H3,(H,19,20)/b9-7+
InChIKey
GAQQSHXBDRDGGZ-VQHVLOKHSA-N
Compound name
1,3-dimethyl-8-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

372.14337 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15065 189.6
[M+Na]+ 395.13259 204.6
[M+NH4]+ 390.17719 193.1
[M+K]+ 411.10653 200.9
[M-H]- 371.13609 189.6
[M+Na-2H]- 393.11804 193.3
[M]+ 372.14282 191.5
[M]- 372.14392 191.5
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