CID 325292

Cadabicilone

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CC1C2CCC3(CCC(=O)C(C3C2OC1=O)C)C

InChI

InChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3

InChIKey

BXRGGUXPWTWACZ-UHFFFAOYSA-N

Compound name

3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 250.15689 Da
Monoisotopic Mass: 2.7
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]+	251.164166	156.1
[M+Na]+	273.146108	163.7
[M-H]-	249.149614	161.5
[M+NH4]+	268.190713	178.5
[M+K]+	289.120048	161.3
[M+H-H2O]+	233.154150	151.8
[M+HCOO]-	295.155091	170.2
[M+CH3COO]-	309.170741	196.8
[M+Na-2H]-	271.131556	157.7
[M]+	250.15634142	153.5
[M]-	250.15743858	153.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.