CID 6448900

(e)-8-(4,5-dimethoxy-2-nitrostyryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C19H21N5O6
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3[N+](=O)[O-])OC)OC
InChI
InChI=1S/C19H21N5O6/c1-5-22-17-16(18(25)23(6-2)19(22)26)20-15(21-17)8-7-11-9-13(29-3)14(30-4)10-12(11)24(27)28/h7-10H,5-6H2,1-4H3,(H,20,21)/b8-7+
InChIKey
MYXIWFOJAORROI-BQYQJAHWSA-N
Compound name
8-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

415.14917 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15645 197.9
[M+Na]+ 438.13839 208.4
[M-H]- 414.14189 201.4
[M+NH4]+ 433.18299 204.8
[M+K]+ 454.11233 198.4
[M+H-H2O]+ 398.14643 192.3
[M+HCOO]- 460.14737 217.2
[M+CH3COO]- 474.16302 219.2
[M+Na-2H]- 436.12384 201.5
[M]+ 415.14862 204.1
[M]- 415.14972 204.1
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