CID 135665338

(e)-8-(3,4-dihydroxystyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C20H24N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)O)O)C
InChI
InChI=1S/C20H24N4O4/c1-4-10-23-18-17(19(27)24(11-5-2)20(23)28)22(3)16(21-18)9-7-13-6-8-14(25)15(26)12-13/h6-9,12,25-26H,4-5,10-11H2,1-3H3/b9-7+
InChIKey
BKNSCOIMILYNDF-VQHVLOKHSA-N
Compound name
8-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

384.17975 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.18703 196.0
[M+Na]+ 407.16897 210.5
[M+NH4]+ 402.21357 199.3
[M+K]+ 423.14291 206.1
[M-H]- 383.17247 195.9
[M+Na-2H]- 405.15442 199.0
[M]+ 384.17920 197.8
[M]- 384.18030 197.8
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