CID 6448586

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

Structural Information

Molecular Formula
C22H28N4O5
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C22H28N4O5/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/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,23,24)/b9-8+
InChIKey
WTWPCLLAFIHNPC-CMDGGOBGSA-N
Compound name
1,3-dipropyl-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

16
Patents

428.20596 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.21324 205.5
[M+Na]+ 451.19518 217.2
[M-H]- 427.19868 208.2
[M+NH4]+ 446.23978 213.1
[M+K]+ 467.16912 210.7
[M+H-H2O]+ 411.20322 195.1
[M+HCOO]- 473.20416 223.1
[M+CH3COO]- 487.21981 229.0
[M+Na-2H]- 449.18063 204.2
[M]+ 428.20541 216.1
[M]- 428.20651 216.1
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