CID 177149

(+)-vestitol

Structural Information

Molecular Formula

C₁₆H₁₆O₄

SMILES

COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O

InChI

InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1

InChIKey

XRVFNNUXNVWYTI-LLVKDONJSA-N

Compound name

(3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 26
References: 104
Patents: 272.10486 Da
Monoisotopic Mass: 2.9
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]+	273.11214	159.9
[M+Na]+	295.09408	167.7
[M-H]-	271.09758	165.9
[M+NH4]+	290.13868	174.7
[M+K]+	311.06802	164.9
[M+H-H2O]+	255.10212	152.6
[M+HCOO]-	317.10306	177.4
[M+CH3COO]-	331.11871	194.7
[M+Na-2H]-	293.07953	165.2
[M]+	272.10431	159.9
[M]-	272.10541	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe