CID 71587487

Butyloctyl oleate

Structural Information

Molecular Formula

C₃₀H₅₈O₂

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCC)CCCCCC

InChI

InChI=1S/C30H58O2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-24-27-30(31)32-28-29(25-9-6-3)26-23-11-8-5-2/h16-17,29H,4-15,18-28H2,1-3H3/b17-16-

InChIKey

KGNXFDVQTGOAAK-MSUUIHNZSA-N

Compound name

2-butyloctyl (Z)-octadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 26
Patents: 450.4437 Da
Monoisotopic Mass: 12.9
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]+	451.450976	231.4
[M+Na]+	473.432918	229.0
[M-H]-	449.436424	215.0
[M+NH4]+	468.477523	230.5
[M+K]+	489.406858	223.1
[M+H-H2O]+	433.440960	222.7
[M+HCOO]-	495.441901	238.0
[M+CH3COO]-	509.457551	240.9
[M+Na-2H]-	471.418366	223.3
[M]+	450.44315142	231.3
[M]-	450.44424858	231.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe