CID 3016334

Decyl docosanoate

Structural Information

Molecular Formula

C₃₂H₆₄O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC

InChI

InChI=1S/C32H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32(33)34-31-29-27-25-12-10-8-6-4-2/h3-31H2,1-2H3

InChIKey

KSCAZGPKPGSMTR-UHFFFAOYSA-N

Compound name

decyl docosanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
Patents: 480.49063 Da
Monoisotopic Mass: 15.2
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	240.3
[M+Na]+	503.479848	246.3
[M-H]-	479.483354	222.0
[M+NH4]+	498.524453	238.7
[M+K]+	519.453788	230.6
[M+H-H2O]+	463.487890	230.9
[M+HCOO]-	525.488831	248.8
[M+CH3COO]-	539.504481	247.3
[M+Na-2H]-	501.465296	232.4
[M]+	480.49008142	241.4
[M]-	480.49117858	241.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe