CID 6448852

(e)-8-(2,3-dimethoxystyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C20H24N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C(=CC=C3)OC)OC)C
InChI
InChI=1S/C20H24N4O4/c1-6-23-18-16(19(25)24(7-2)20(23)26)22(3)15(21-18)12-11-13-9-8-10-14(27-4)17(13)28-5/h8-12H,6-7H2,1-5H3/b12-11+
InChIKey
HMFNHSWZSIBCBY-VAWYXSNFSA-N
Compound name
8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

384.17975 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.18703 193.7
[M+Na]+ 407.16897 207.2
[M-H]- 383.17247 198.1
[M+NH4]+ 402.21357 204.0
[M+K]+ 423.14291 201.1
[M+H-H2O]+ 367.17701 183.6
[M+HCOO]- 429.17795 213.4
[M+CH3COO]- 443.19360 223.3
[M+Na-2H]- 405.15442 193.7
[M]+ 384.17920 204.2
[M]- 384.18030 204.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe