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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 163.6
[M+Na]+ 273.14611 167.9
[M-H]- 249.14961 167.0
[M+NH4]+ 268.19071 180.8
[M+K]+ 289.12005 167.8
[M+H-H2O]+ 233.15415 157.5
[M+HCOO]- 295.15509 183.0
[M+CH3COO]- 309.17074 197.2
[M+Na-2H]- 271.13156 162.3
[M]+ 250.15634 167.4
[M]- 250.15744 167.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.