CID 29632

Myoporone

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

C[C@@H](CCC(=O)C1=COC=C1)CC(=O)CC(C)C

InChI

InChI=1S/C15H22O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12H,4-5,8-9H2,1-3H3/t12-/m0/s1

InChIKey

IUEKVLLAZUXWTL-LBPRGKRZSA-N

Compound name

(4S)-1-(furan-3-yl)-4,8-dimethylnonane-1,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.15689 Da
Monoisotopic Mass: 3.1
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	163.6
[M+Na]+	273.146108	167.9
[M-H]-	249.149614	167.0
[M+NH4]+	268.190713	180.8
[M+K]+	289.120048	167.8
[M+H-H2O]+	233.154150	157.5
[M+HCOO]-	295.155091	183.0
[M+CH3COO]-	309.170741	197.2
[M+Na-2H]-	271.131556	162.3
[M]+	250.15634142	167.4
[M]-	250.15743858	167.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.