CID 6448887

(e)-1,3-diethyl-8-(4-methoxy-3-methylstyryl)-7-methylxanthine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

368.18484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19212 191.1
[M+Na]+ 391.17406 204.9
[M-H]- 367.17756 195.4
[M+NH4]+ 386.21866 202.2
[M+K]+ 407.14800 198.0
[M+H-H2O]+ 351.18210 181.1
[M+HCOO]- 413.18304 210.7
[M+CH3COO]- 427.19869 221.1
[M+Na-2H]- 389.15951 190.9
[M]+ 368.18429 200.2
[M]- 368.18539 200.2
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