CID 73232471

(8alpha,10beta,11beta)-3-hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC1CC2C(CC=C1CCO)C(C(=O)O2)C

InChI

InChI=1S/C13H20O3/c1-8-7-12-11(9(2)13(15)16-12)4-3-10(8)5-6-14/h3,8-9,11-12,14H,4-7H2,1-2H3

InChIKey

MOXJTUNOIGNZKZ-UHFFFAOYSA-N

Compound name

6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 1.7
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]+	225.148526	146.9
[M+Na]+	247.130468	152.5
[M-H]-	223.133974	151.8
[M+NH4]+	242.175073	165.4
[M+K]+	263.104408	154.3
[M+H-H2O]+	207.138510	143.2
[M+HCOO]-	269.139451	164.2
[M+CH3COO]-	283.155101	190.6
[M+Na-2H]-	245.115916	148.6
[M]+	224.14070142	144.2
[M]-	224.14179858	144.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.