CID 85125837

Erinapyrone c

Structural Information

Molecular Formula

C₈H₁₀O₅

SMILES

CC(C12C(O1)OC(=CC2=O)CO)O

InChI

InChI=1S/C8H10O5/c1-4(10)8-6(11)2-5(3-9)12-7(8)13-8/h2,4,7,9-10H,3H2,1H3

InChIKey

ZXCJKDVKXCEBEI-UHFFFAOYSA-N

Compound name

6-(1-hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 186.05283 Da
Monoisotopic Mass: -0.9
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]+	187.060106	136.4
[M+Na]+	209.042048	147.0
[M-H]-	185.045554	141.3
[M+NH4]+	204.086653	150.8
[M+K]+	225.015988	147.4
[M+H-H2O]+	169.050090	132.1
[M+HCOO]-	231.051031	153.0
[M+CH3COO]-	245.066681	180.1
[M+Na-2H]-	207.027496	144.9
[M]+	186.05228142	142.1
[M]-	186.05337858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe