CID 6448604

(e)-1,3-diallyl-8-(3,4,5-trimethoxystyryl)xanthine

Structural Information

Molecular Formula
C22H24N4O5
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C2=NC3=C(N2)C(=O)N(C(=O)N3CC=C)CC=C
InChI
InChI=1S/C22H24N4O5/c1-6-10-25-20-18(21(27)26(11-7-2)22(25)28)23-17(24-20)9-8-14-12-15(29-3)19(31-5)16(13-14)30-4/h6-9,12-13H,1-2,10-11H2,3-5H3,(H,23,24)/b9-8+
InChIKey
LNFUGNKOYHGRML-CMDGGOBGSA-N
Compound name
1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

424.17468 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18196 204.9
[M+Na]+ 447.16390 219.1
[M+NH4]+ 442.20850 207.1
[M+K]+ 463.13784 214.3
[M-H]- 423.16740 204.2
[M+Na-2H]- 445.14935 207.4
[M]+ 424.17413 206.4
[M]- 424.17523 206.4
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