CID 135704743

(e)-1,3-diethyl-8-(4-hydroxy-2,3-dimethylstyryl)-7-methylxanthine

Structural Information

Molecular Formula
C20H24N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C(=C(C=C3)O)C)C)C
InChI
InChI=1S/C20H24N4O3/c1-6-23-18-17(19(26)24(7-2)20(23)27)22(5)16(21-18)11-9-14-8-10-15(25)13(4)12(14)3/h8-11,25H,6-7H2,1-5H3/b11-9+
InChIKey
MUILGNFYYXAQPC-PKNBQFBNSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

368.18484 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19212 192.0
[M+Na]+ 391.17406 206.3
[M-H]- 367.17756 195.5
[M+NH4]+ 386.21866 202.8
[M+K]+ 407.14800 198.7
[M+H-H2O]+ 351.18210 182.8
[M+HCOO]- 413.18304 210.1
[M+CH3COO]- 427.19869 220.2
[M+Na-2H]- 389.15951 190.7
[M]+ 368.18429 199.8
[M]- 368.18539 199.8
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