CID 439503

Salicin

Structural Information

Molecular Formula
C13H18O7
SMILES
C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey
NGFMICBWJRZIBI-UJPOAAIJSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

469
References

15543
Patents

286.10526 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11254 162.9
[M+Na]+ 309.09448 172.3
[M+NH4]+ 304.13908 167.5
[M+K]+ 325.06842 170.0
[M-H]- 285.09798 163.9
[M+Na-2H]- 307.07993 164.3
[M]+ 286.10471 164.0
[M]- 286.10581 164.0
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