CID 86572

Cyclohexano-15-crown-5

Structural Information

Molecular Formula

C₁₄H₂₆O₅

SMILES

C1CCC2C(C1)OCCOCCOCCOCCO2

InChI

InChI=1S/C14H26O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h13-14H,1-12H2

InChIKey

GQRWGIWRQMNZNT-UHFFFAOYSA-N

Compound name

2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 220
Patents: 274.178 Da
Monoisotopic Mass: 0.6
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]+	275.18528	162.1
[M+Na]+	297.16722	162.3
[M-H]-	273.17072	165.8
[M+NH4]+	292.21182	168.4
[M+K]+	313.14116	168.1
[M+H-H2O]+	257.17526	159.7
[M+HCOO]-	319.17620	169.8
[M+CH3COO]-	333.19185	170.0
[M+Na-2H]-	295.15267	167.4
[M]+	274.17745	153.8
[M]-	274.17855	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe