CID 389665

Nsc686040

Structural Information

Molecular Formula
C17H17N3O7
SMILES
C1=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/C17H17N3O7/c18-6-9-11(8-4-2-1-3-5-8)19-17(26)20(15(9)25)16-14(24)13(23)12(22)10(7-21)27-16/h1-5,10,12-14,16,21-24H,7H2,(H,19,26)
InChIKey
YEMPSUVPEYNEAA-UHFFFAOYSA-N
Compound name
2,4-dioxo-6-phenyl-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

375.10666 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.11394 187.4
[M+Na]+ 398.09588 196.8
[M-H]- 374.09938 188.0
[M+NH4]+ 393.14048 191.1
[M+K]+ 414.06982 191.9
[M+H-H2O]+ 358.10392 171.8
[M+HCOO]- 420.10486 195.1
[M+CH3COO]- 434.12051 218.3
[M+Na-2H]- 396.08133 185.8
[M]+ 375.10611 179.7
[M]- 375.10721 179.7
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

No patent data available for this compound.