CID 115056

Epomediol

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC1(C2CC(C(O1)(C(C2)O)C)O)C

InChI

InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3

InChIKey

JSNQSLSBBZFGBM-UHFFFAOYSA-N

Compound name

1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 30
References: 178
Patents: 186.1256 Da
Monoisotopic Mass: 0.2
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]+	187.13288	142.6
[M+Na]+	209.11482	149.6
[M-H]-	185.11832	138.4
[M+NH4]+	204.15942	168.8
[M+K]+	225.08876	148.3
[M+H-H2O]+	169.12286	139.5
[M+HCOO]-	231.12380	150.6
[M+CH3COO]-	245.13945	153.6
[M+Na-2H]-	207.10027	154.2
[M]+	186.12505	145.1
[M]-	186.12615	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe