CID 6448902

(e)-1,3-diethyl-8-(3-methoxy-2-nitrostyryl)xanthine

Structural Information

Molecular Formula
C18H19N5O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=C(C(=CC=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C18H19N5O5/c1-4-21-16-14(17(24)22(5-2)18(21)25)19-13(20-16)10-9-11-7-6-8-12(28-3)15(11)23(26)27/h6-10H,4-5H2,1-3H3,(H,19,20)/b10-9+
InChIKey
YSBOZOHGKSJUID-MDZDMXLPSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-methoxy-2-nitrophenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

385.1386 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14588 190.5
[M+Na]+ 408.12782 201.1
[M-H]- 384.13132 193.8
[M+NH4]+ 403.17242 198.6
[M+K]+ 424.10176 190.5
[M+H-H2O]+ 368.13586 185.0
[M+HCOO]- 430.13680 210.1
[M+CH3COO]- 444.15245 212.8
[M+Na-2H]- 406.11327 195.0
[M]+ 385.13805 194.7
[M]- 385.13915 194.7
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