CID 439878

N-(beta-d-glucosyl)nicotinate

Structural Information

Molecular Formula
C12H16NO7
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O
InChI
InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1
InChIKey
CRXJVFIHZPTDKA-KAMPLNKDSA-O
Compound name
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

286.09268 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09996 162.7
[M+Na]+ 309.08190 168.4
[M-H]- 285.08540 162.8
[M+NH4]+ 304.12650 172.0
[M+K]+ 325.05584 160.9
[M+H-H2O]+ 269.08994 158.4
[M+HCOO]- 331.09088 173.7
[M+CH3COO]- 345.10653 182.5
[M+Na-2H]- 307.06735 165.7
[M]+ 286.09213 158.4
[M]- 286.09323 158.4
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.