CID 71587996

Cetiol sl6

Structural Information

Molecular Formula

C₃₂H₆₄O₂

SMILES

CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)C(CC)CCCC

InChI

InChI=1S/C32H64O2/c1-5-9-12-14-16-18-19-21-23-25-27-30(26-24-22-20-17-15-13-10-6-2)29-34-32(33)31(8-4)28-11-7-3/h30-31H,5-29H2,1-4H3

InChIKey

IACFGCQHADIVSX-UHFFFAOYSA-N

Compound name

2-decyltetradecyl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 17
Patents: 480.49063 Da
Monoisotopic Mass: 14.7
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]+	481.497906	238.8
[M+Na]+	503.479848	246.0
[M-H]-	479.483354	223.8
[M+NH4]+	498.524453	240.5
[M+K]+	519.453788	246.6
[M+H-H2O]+	463.487890	233.5
[M+HCOO]-	525.488831	242.8
[M+CH3COO]-	539.504481	248.7
[M+Na-2H]-	501.465296	232.0
[M]+	480.49008142	240.1
[M]-	480.49117858	240.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe