CID 6448901

(e)-8-(4,5-dimethoxy-2-nitrostyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C20H23N5O6
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3[N+](=O)[O-])OC)OC)C
InChI
InChI=1S/C20H23N5O6/c1-6-23-18-17(19(26)24(7-2)20(23)27)22(3)16(21-18)9-8-12-10-14(30-4)15(31-5)11-13(12)25(28)29/h8-11H,6-7H2,1-5H3/b9-8+
InChIKey
ASQMWQITGQMCQB-CMDGGOBGSA-N
Compound name
8-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

429.16483 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17211 202.9
[M+Na]+ 452.15405 214.2
[M-H]- 428.15755 207.8
[M+NH4]+ 447.19865 210.2
[M+K]+ 468.12799 204.8
[M+H-H2O]+ 412.16209 197.0
[M+HCOO]- 474.16303 223.2
[M+CH3COO]- 488.17868 225.7
[M+Na-2H]- 450.13950 205.6
[M]+ 429.16428 211.4
[M]- 429.16538 211.4
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