CID 3022484

Cyclohexyl docosanoate

Structural Information

Molecular Formula

C₂₈H₅₄O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCCCC1

InChI

InChI=1S/C28H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29)30-27-24-21-20-22-25-27/h27H,2-26H2,1H3

InChIKey

OZWZNKGRBDNXNC-UHFFFAOYSA-N

Compound name

cyclohexyl docosanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 422.41238 Da
Monoisotopic Mass: 12.5
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]+	423.419656	220.3
[M+Na]+	445.401598	216.5
[M-H]-	421.405104	218.9
[M+NH4]+	440.446203	229.9
[M+K]+	461.375538	211.3
[M+H-H2O]+	405.409640	210.9
[M+HCOO]-	467.410581	233.6
[M+CH3COO]-	481.426231	232.4
[M+Na-2H]-	443.387046	214.0
[M]+	422.41183142	224.2
[M]-	422.41292858	224.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe