CID 72755911

Eremopetasidione

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CC1C(CCC2C1(C=C(C(=O)C2)C(=O)C)C)O

InChI

InChI=1S/C14H20O3/c1-8-12(16)5-4-10-6-13(17)11(9(2)15)7-14(8,10)3/h7-8,10,12,16H,4-6H2,1-3H3

InChIKey

ZKOZDFWTXYIUDZ-UHFFFAOYSA-N

Compound name

3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 236.14125 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]+	237.14853	152.0
[M+Na]+	259.13047	159.0
[M-H]-	235.13397	154.9
[M+NH4]+	254.17507	172.6
[M+K]+	275.10441	156.4
[M+H-H2O]+	219.13851	147.5
[M+HCOO]-	281.13945	167.3
[M+CH3COO]-	295.15510	192.4
[M+Na-2H]-	257.11592	153.9
[M]+	236.14070	149.1
[M]-	236.14180	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe