CID 191091

1,2-dihydro-1-beta-d-ribofuranosyl-2-oxonicotinic acid

Structural Information

Molecular Formula
C11H13NO7
SMILES
C1=CN(C(=O)C(=C1)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C11H13NO7/c13-4-6-7(14)8(15)10(19-6)12-3-1-2-5(9(12)16)11(17)18/h1-3,6-8,10,13-15H,4H2,(H,17,18)/t6-,7-,8-,10-/m1/s1
InChIKey
NJKJOPLKUBFCRT-FDDDBJFASA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

271.0692 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.07648 154.7
[M+Na]+ 294.05842 162.6
[M-H]- 270.06192 156.4
[M+NH4]+ 289.10302 167.5
[M+K]+ 310.03236 160.9
[M+H-H2O]+ 254.06646 148.7
[M+HCOO]- 316.06740 170.2
[M+CH3COO]- 330.08305 187.9
[M+Na-2H]- 292.04387 154.7
[M]+ 271.06865 154.5
[M]- 271.06975 154.5
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