CID 6481578

5-formyl-arau

Structural Information

Molecular Formula
C10H12N2O7
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)C=O
InChI
InChI=1S/C10H12N2O7/c13-2-4-1-12(10(18)11-8(4)17)9-7(16)6(15)5(3-14)19-9/h1-2,5-7,9,14-16H,3H2,(H,11,17,18)/t5-,6-,7+,9-/m1/s1
InChIKey
MZBPLEJIMYNQQI-JAGXHNFQSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

272.06445 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07173 154.6
[M+Na]+ 295.05367 164.3
[M-H]- 271.05717 155.5
[M+NH4]+ 290.09827 166.3
[M+K]+ 311.02761 161.5
[M+H-H2O]+ 255.06171 148.1
[M+HCOO]- 317.06265 170.3
[M+CH3COO]- 331.07830 187.7
[M+Na-2H]- 293.03912 155.3
[M]+ 272.06390 154.9
[M]- 272.06500 154.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe