CID 23506140

39564-28-8

Structural Information

Molecular Formula

C₁₃H₂₀O₆

SMILES

CC(=O)CC(=O)OCCCCCOC(=O)CC(=O)C

InChI

InChI=1S/C13H20O6/c1-10(14)8-12(16)18-6-4-3-5-7-19-13(17)9-11(2)15/h3-9H2,1-2H3

InChIKey

IVNZWMGUIJADOP-UHFFFAOYSA-N

Compound name

5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 272.12598 Da
Monoisotopic Mass: 0.8
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]+	273.13326	162.1
[M+Na]+	295.11520	166.7
[M-H]-	271.11870	161.5
[M+NH4]+	290.15980	178.0
[M+K]+	311.08914	167.1
[M+H-H2O]+	255.12324	156.1
[M+HCOO]-	317.12418	182.0
[M+CH3COO]-	331.13983	198.7
[M+Na-2H]-	293.10065	161.0
[M]+	272.12543	169.3
[M]-	272.12653	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe