CID 131751794

5,7-octacosanedione

Structural Information

Molecular Formula

C₂₈H₅₄O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC

InChI

InChI=1S/C28H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)26-27(29)24-6-4-2/h3-26H2,1-2H3

InChIKey

XIHNOSKPPDYAGE-UHFFFAOYSA-N

Compound name

octacosane-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 422.41238 Da
Monoisotopic Mass: 11.7
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]+	423.419656	222.3
[M+Na]+	445.401598	220.5
[M-H]-	421.405104	218.4
[M+NH4]+	440.446203	222.2
[M+K]+	461.375538	215.1
[M+H-H2O]+	405.409640	213.8
[M+HCOO]-	467.410581	230.2
[M+CH3COO]-	481.426231	236.4
[M+Na-2H]-	443.387046	215.2
[M]+	422.41183142	232.1
[M]-	422.41292858	232.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.