CID 91701186

6,8-heneicosanedione

Structural Information

Molecular Formula

C₂₁H₄₀O₂

SMILES

CCCCCCCCCCCCCC(=O)CC(=O)CCCCC

InChI

InChI=1S/C21H40O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h3-19H2,1-2H3

InChIKey

MRBZNGRWKALXEA-UHFFFAOYSA-N

Compound name

henicosane-6,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 324.30283 Da
Monoisotopic Mass: 8.0
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]+	325.310106	191.4
[M+Na]+	347.292048	192.5
[M-H]-	323.295554	189.0
[M+NH4]+	342.336653	205.6
[M+K]+	363.265988	189.0
[M+H-H2O]+	307.300090	184.2
[M+HCOO]-	369.301031	209.1
[M+CH3COO]-	383.316681	216.0
[M+Na-2H]-	345.277496	187.9
[M]+	324.30228142	198.6
[M]-	324.30337858	198.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.