CID 14408092

Chebi:143041

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CC1=CC2C(CC1)(C3(CC(=O)CC3(O2)CO)C)C

InChI

InChI=1S/C15H22O3/c1-10-4-5-13(2)12(6-10)18-15(9-16)8-11(17)7-14(13,15)3/h6,12,16H,4-5,7-9H2,1-3H3

InChIKey

JJBMWLFFOIHRLZ-UHFFFAOYSA-N

Compound name

3a-(hydroxymethyl)-6,8a,8b-trimethyl-3,4a,7,8-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.15689 Da
Monoisotopic Mass: 0.8
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	165.3
[M-H]-	249.149614	160.9
[M+NH4]+	268.190713	183.2
[M+K]+	289.120048	162.2
[M+H-H2O]+	233.154150	153.5
[M+HCOO]-	295.155091	172.2
[M+CH3COO]-	309.170741	191.5
[M+Na-2H]-	271.131556	160.5
[M]+	250.15634142	156.2
[M]-	250.15743858	156.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.