CID 589196

Caprylic acid, cetyl ester

Structural Information

Molecular Formula

C₂₃H₄₆O₂

SMILES

CCCCCCCCCCCCCCCOC(=O)CCCCCCC

InChI

InChI=1S/C23H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-25-23(24)21-19-17-8-6-4-2/h3-22H2,1-2H3

InChIKey

IKYYXKWKFNBGJA-UHFFFAOYSA-N

Compound name

pentadecyl octanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 276
Patents: 354.3498 Da
Monoisotopic Mass: 10.3
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]+	355.35708	198.5
[M+Na]+	377.33902	205.4
[M+NH4]+	372.38362	203.5
[M+K]+	393.31296	196.2
[M-H]-	353.34252	197.0
[M+Na-2H]-	375.32447	197.8
[M]+	354.34925	198.7
[M]-	354.35035	198.7

Literature stripe

literature stripe

Patent stripe

patents stripe