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
9
Annotation Hits

830
References

53831
Patents

272.0896 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.096876 157.8
[M+Na]+ 295.078818 163.9
[M-H]- 271.082324 158.9
[M+NH4]+ 290.123423 169.5
[M+K]+ 311.052758 162.2
[M+H-H2O]+ 255.086860 151.5
[M+HCOO]- 317.087801 171.3
[M+CH3COO]- 331.103451 187.1
[M+Na-2H]- 293.064266 159.4
[M]+ 272.08905142 155.7
[M]- 272.09014858 155.7
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