CID 389666

Nsc686041

Structural Information

Molecular Formula
C18H19N3O8
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)N(C(=O)N2)C3C(C(C(C(O3)CO)O)O)O)C#N
InChI
InChI=1S/C18H19N3O8/c1-28-9-4-2-8(3-5-9)12-10(6-19)16(26)21(18(27)20-12)17-15(25)14(24)13(23)11(7-22)29-17/h2-5,11,13-15,17,22-25H,7H2,1H3,(H,20,27)
InChIKey
KJRNBRYIDIFQGF-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)-2,4-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.11722 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12450 193.0
[M+Na]+ 428.10644 202.3
[M-H]- 404.10994 193.7
[M+NH4]+ 423.15104 195.6
[M+K]+ 444.08038 198.3
[M+H-H2O]+ 388.11448 177.2
[M+HCOO]- 450.11542 200.5
[M+CH3COO]- 464.13107 224.5
[M+Na-2H]- 426.09189 190.6
[M]+ 405.11667 187.2
[M]- 405.11777 187.2
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

No patent data available for this compound.