CID 5379539

(e)-8-(3,4,5-trimethoxystyryl)theophylline hemihydrate

Structural Information

Molecular Formula
C18H20N4O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C18H20N4O5/c1-21-16-14(17(23)22(2)18(21)24)19-13(20-16)7-6-10-8-11(25-3)15(27-5)12(9-10)26-4/h6-9H,1-5H3,(H,19,20)/b7-6+
InChIKey
BPIQNFNKBYWCNB-VOTSOKGWSA-N
Compound name
1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
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 187.9
[M+Na]+ 395.13259 201.6
[M-H]- 371.13609 191.4
[M+NH4]+ 390.17719 197.9
[M+K]+ 411.10653 195.9
[M+H-H2O]+ 355.14063 178.4
[M+HCOO]- 417.14157 207.0
[M+CH3COO]- 431.15722 217.5
[M+Na-2H]- 393.11804 188.7
[M]+ 372.14282 197.3
[M]- 372.14392 197.3
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