CID 4134690

1,20-eicosanediol

Structural Information

Molecular Formula

C₂₀H₄₂O₂

SMILES

C(CCCCCCCCCCO)CCCCCCCCCO

InChI

InChI=1S/C20H42O2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h21-22H,1-20H2

InChIKey

PGMMMHFNKZSYEP-UHFFFAOYSA-N

Compound name

icosane-1,20-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3955
Patents: 314.31848 Da
Monoisotopic Mass: 7.9
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]+	315.325756	188.8
[M+Na]+	337.307698	189.3
[M-H]-	313.311204	183.5
[M+NH4]+	332.352303	202.2
[M+K]+	353.281638	184.5
[M+H-H2O]+	297.315740	181.9
[M+HCOO]-	359.316681	205.4
[M+CH3COO]-	373.332331	207.9
[M+Na-2H]-	335.293146	187.4
[M]+	314.31793142	194.5
[M]-	314.31902858	194.5

Literature stripe

literature stripe

Patent stripe

patents stripe