CID 440188

5'-o-beta-d-glucosylpyridoxine

Structural Information

Molecular Formula
C14H21NO8
SMILES
CC1=NC=C(C(=C1O)CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1
InChIKey
MDLTWTOQCHCLSZ-RGCYKPLRSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

24
Patents

331.1267 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13398 175.3
[M+Na]+ 354.11592 181.3
[M-H]- 330.11942 173.9
[M+NH4]+ 349.16052 182.8
[M+K]+ 370.08986 179.3
[M+H-H2O]+ 314.12396 167.9
[M+HCOO]- 376.12490 185.2
[M+CH3COO]- 390.14055 199.4
[M+Na-2H]- 352.10137 173.9
[M]+ 331.12615 174.8
[M]- 331.12725 174.8
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