CID 440936

Arbutin

Structural Information

Molecular Formula
C12H16O7
SMILES
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
BJRNKVDFDLYUGJ-RMPHRYRLSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

829
References

51835
Patents

272.0896 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09688 158.4
[M+Na]+ 295.07882 168.0
[M+NH4]+ 290.12342 163.2
[M+K]+ 311.05276 166.0
[M-H]- 271.08232 159.4
[M+Na-2H]- 293.06427 160.1
[M]+ 272.08905 159.6
[M]- 272.09015 159.6
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