CID 6448805

(e)-8-(3-bromo-4,5-dimethoxystyryl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C21H25BrN4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC(=C(C(=C3)Br)OC)OC
InChI
InChI=1S/C21H25BrN4O4/c1-5-9-25-19-17(20(27)26(10-6-2)21(25)28)23-16(24-19)8-7-13-11-14(22)18(30-4)15(12-13)29-3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,23,24)/b8-7+
InChIKey
OZMAOSIAQAGUDR-BQYQJAHWSA-N
Compound name
8-[(E)-2-(3-bromo-4,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

476.10593 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.11321 202.3
[M+Na]+ 499.09515 216.7
[M-H]- 475.09865 207.5
[M+NH4]+ 494.13975 212.3
[M+K]+ 515.06909 202.5
[M+H-H2O]+ 459.10319 199.0
[M+HCOO]- 521.10413 218.1
[M+CH3COO]- 535.11978 230.7
[M+Na-2H]- 497.08060 202.9
[M]+ 476.10538 229.0
[M]- 476.10648 229.0
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