CID 6436500

Oleyl caprylate

Structural Information

Molecular Formula

C₂₆H₅₀O₂

SMILES

CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCC

InChI

InChI=1S/C26H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28-26(27)24-22-20-8-6-4-2/h13-14H,3-12,15-25H2,1-2H3/b14-13-

InChIKey

DFHRKKNQGGEVPA-YPKPFQOOSA-N

Compound name

[(Z)-octadec-9-enyl] octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 155
Patents: 394.38107 Da
Monoisotopic Mass: 11.0
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]+	395.388346	213.1
[M+Na]+	417.370288	212.5
[M-H]-	393.373794	209.7
[M+NH4]+	412.414893	215.0
[M+K]+	433.344228	207.2
[M+H-H2O]+	377.378330	204.9
[M+HCOO]-	439.379271	230.2
[M+CH3COO]-	453.394921	228.6
[M+Na-2H]-	415.355736	208.3
[M]+	394.38052142	222.7
[M]-	394.38161858	222.7

Literature stripe

literature stripe

Patent stripe

patents stripe