CID 6448856

(e)-1,3-diethyl-7-methyl-8-(2,3,4-trimethoxystyryl)xanthine

Structural Information

Molecular Formula
C21H26N4O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C(=C(C=C3)OC)OC)OC)C
InChI
InChI=1S/C21H26N4O5/c1-7-24-19-16(20(26)25(8-2)21(24)27)23(3)15(22-19)12-10-13-9-11-14(28-4)18(30-6)17(13)29-5/h9-12H,7-8H2,1-6H3/b12-10+
InChIKey
CHBQGXAYJRZXCQ-ZRDIBKRKSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

414.1903 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.19758 200.8
[M+Na]+ 437.17952 214.3
[M-H]- 413.18302 205.4
[M+NH4]+ 432.22412 210.0
[M+K]+ 453.15346 208.8
[M+H-H2O]+ 397.18756 190.7
[M+HCOO]- 459.18850 220.2
[M+CH3COO]- 473.20415 229.7
[M+Na-2H]- 435.16497 199.7
[M]+ 414.18975 213.3
[M]- 414.19085 213.3
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