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

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]+	299.185276	168.5
[M+Na]+	321.167218	174.7
[M-H]-	297.170724	172.2
[M+NH4]+	316.211823	186.6
[M+K]+	337.141158	174.6
[M+H-H2O]+	281.175260	164.3
[M+HCOO]-	343.176201	187.3
[M+CH3COO]-	357.191851	205.0
[M+Na-2H]-	319.152666	167.6
[M]+	298.17745142	174.8
[M]-	298.17854858	174.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.