CID 455290

Desacetyl-octanoylacetomycin

Structural Information

Molecular Formula
C16H26O5
SMILES
CCCCCCCC(=O)OC1C(C(C(=O)O1)(C)C(=O)C)C
InChI
InChI=1S/C16H26O5/c1-5-6-7-8-9-10-13(18)20-14-11(2)16(4,12(3)17)15(19)21-14/h11,14H,5-10H2,1-4H3
InChIKey
LPPWTWIKBPHEIR-UHFFFAOYSA-N
Compound name
(4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.178 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.18528 168.5
[M+Na]+ 321.16722 174.7
[M-H]- 297.17072 172.2
[M+NH4]+ 316.21182 186.6
[M+K]+ 337.14116 174.6
[M+H-H2O]+ 281.17526 164.3
[M+HCOO]- 343.17620 187.3
[M+CH3COO]- 357.19185 205.0
[M+Na-2H]- 319.15267 167.6
[M]+ 298.17745 174.8
[M]- 298.17855 174.8
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.