CID 12304407

Isosalicin

Structural Information

Molecular Formula
C13H18O7
SMILES
C1=CC=C(C(=C1)COC2C(C(C(C(O2)CO)O)O)O)O
InChI
InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2
InChIKey
VBSPBYNZPRRGSB-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[(2-hydroxyphenyl)methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

286.10526 Da
Monoisotopic Mass

-1.1
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