CID 2773915

Crown ether/decyl-18-crown-6

Structural Information

Molecular Formula

C₂₂H₄₄O₆

SMILES

CCCCCCCCCCC1COCCOCCOCCOCCOCCO1

InChI

InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-22-21-27-18-17-25-14-13-23-11-12-24-15-16-26-19-20-28-22/h22H,2-21H2,1H3

InChIKey

YYGGFNZADNMHNJ-UHFFFAOYSA-N

Compound name

2-decyl-1,4,7,10,13,16-hexaoxacyclooctadecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 404.31378 Da
Monoisotopic Mass: 4.2
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]+	405.32106	205.3
[M+Na]+	427.30300	202.3
[M-H]-	403.30650	208.4
[M+NH4]+	422.34760	204.1
[M+K]+	443.27694	207.8
[M+H-H2O]+	387.31104	202.2
[M+HCOO]-	449.31198	211.3
[M+CH3COO]-	463.32763	212.1
[M+Na-2H]-	425.28845	205.9
[M]+	404.31323	202.2
[M]-	404.31433	202.2

Literature stripe

literature stripe

Patent stripe

patents stripe