CID 111141

6044-30-0

Structural Information

Molecular Formula

C₁₆H₁₈O₆

SMILES

C1=CC=C2C=C(C=CC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1

InChIKey

MWHKPYATGMFFPI-IBEHDNSVSA-N

Compound name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 88
Patents: 306.11035 Da
Monoisotopic Mass: 0.8
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]+	307.117626	167.2
[M+Na]+	329.099568	173.5
[M-H]-	305.103074	170.3
[M+NH4]+	324.144173	179.2
[M+K]+	345.073508	170.9
[M+H-H2O]+	289.107610	160.2
[M+HCOO]-	351.108551	180.4
[M+CH3COO]-	365.124201	196.7
[M+Na-2H]-	327.085016	170.4
[M]+	306.10980142	165.7
[M]-	306.11089858	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe