CID 154926171

Mycenolide a

Structural Information

Molecular Formula
C13H20O4
SMILES
CC(=O)C(C)(CCCCC[C@H]1C=CC(=O)O1)O
InChI
InChI=1S/C13H20O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,11,16H,3-6,9H2,1-2H3/t11-,13?/m0/s1
InChIKey
CIXUOGLICKUHDS-AMGKYWFPSA-N
Compound name
(2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

240.13615 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 156.3
[M+Na]+ 263.12537 161.9
[M-H]- 239.12887 158.6
[M+NH4]+ 258.16997 173.7
[M+K]+ 279.09931 161.2
[M+H-H2O]+ 223.13341 151.3
[M+HCOO]- 285.13435 175.0
[M+CH3COO]- 299.15000 189.9
[M+Na-2H]- 261.11082 158.9
[M]+ 240.13560 159.3
[M]- 240.13670 159.3
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.