CID 161234

1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid

Structural Information

Molecular Formula
C11H14NO6
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O
InChI
InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1
InChIKey
PUEDDPCUCPRQNY-ZYUZMQFOSA-O
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

880
Patents

256.08212 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08940 154.5
[M+Na]+ 279.07134 161.3
[M-H]- 255.07484 156.2
[M+NH4]+ 274.11594 167.5
[M+K]+ 295.04528 153.8
[M+H-H2O]+ 239.07938 151.2
[M+HCOO]- 301.08032 169.5
[M+CH3COO]- 315.09597 177.1
[M+Na-2H]- 277.05679 157.8
[M]+ 256.08157 151.8
[M]- 256.08267 151.8
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