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: 15
Patents: 286.10526 Da
Monoisotopic Mass: -1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.112536	162.3
[M+Na]+	309.094478	167.9
[M-H]-	285.097984	163.2
[M+NH4]+	304.139083	173.4
[M+K]+	325.068418	166.0
[M+H-H2O]+	269.102520	155.7
[M+HCOO]-	331.103461	175.4
[M+CH3COO]-	345.119111	190.0
[M+Na-2H]-	307.079926	163.4
[M]+	286.10471142	160.5
[M]-	286.10580858	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe