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 195.1
[M+Na]+ 407.16897 207.7
[M-H]- 383.17247 196.9
[M+NH4]+ 402.21357 204.0
[M+K]+ 423.14291 200.0
[M+H-H2O]+ 367.17701 185.7
[M+HCOO]- 429.17795 211.8
[M+CH3COO]- 443.19360 218.9
[M+Na-2H]- 405.15442 194.2
[M]+ 384.17920 202.0
[M]- 384.18030 202.0
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