CID 2724842

Cyclohexano-18-crown-6

Structural Information

Molecular Formula

C₁₆H₃₀O₆

SMILES

C1CCC2C(C1)OCCOCCOCCOCCOCCO2

InChI

InChI=1S/C16H30O6/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16/h15-16H,1-14H2

InChIKey

OOTXYRWENZEKDS-UHFFFAOYSA-N

Compound name

2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 318.20422 Da
Monoisotopic Mass: 0.4
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]+	319.211496	173.1
[M+Na]+	341.193438	172.0
[M-H]-	317.196944	177.7
[M+NH4]+	336.238043	175.9
[M+K]+	357.167378	178.9
[M+H-H2O]+	301.201480	171.1
[M+HCOO]-	363.202421	178.1
[M+CH3COO]-	377.218071	179.7
[M+Na-2H]-	339.178886	177.3
[M]+	318.20367142	164.1
[M]-	318.20476858	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe