CID 12315190

Sakakin

Structural Information

Molecular Formula

C₁₃H₁₈O₇

SMILES

CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O

InChI

InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3

InChIKey

YTXIGTCAQNODGD-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 44
Patents: 286.10526 Da
Monoisotopic Mass: -0.5
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]+	287.11254	162.8
[M+Na]+	309.09448	172.6
[M+NH4]+	304.13908	167.4
[M+K]+	325.06842	170.5
[M-H]-	285.09798	163.9
[M+Na-2H]-	307.07993	164.0
[M]+	286.10471	164.0
[M]-	286.10581	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe