CID 175722

1,4-dicyclohexylbicycloorthocarboxylate

Structural Information

Molecular Formula

C₁₇H₂₈O₃

SMILES

C1CCC(CC1)C23COC(OC2)(OC3)C4CCCCC4

InChI

InChI=1S/C17H28O3/c1-3-7-14(8-4-1)16-11-18-17(19-12-16,20-13-16)15-9-5-2-6-10-15/h14-15H,1-13H2

InChIKey

VGDJMFCELNFYAH-UHFFFAOYSA-N

Compound name

1,4-dicyclohexyl-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 280.20386 Da
Monoisotopic Mass: 4.6
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]+	281.211136	157.8
[M+Na]+	303.193078	156.8
[M-H]-	279.196584	160.0
[M+NH4]+	298.237683	176.2
[M+K]+	319.167018	157.5
[M+H-H2O]+	263.201120	148.2
[M+HCOO]-	325.202061	159.2
[M+CH3COO]-	339.217711	165.1
[M+Na-2H]-	301.178526	167.2
[M]+	280.20331142	152.1
[M]-	280.20440858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe