CID 6436516

19773-58-1

Structural Information

Molecular Formula

C₃₀H₅₈O₂

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCC

InChI

InChI=1S/C30H58O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30(31)32-29-27-25-10-8-6-4-2/h14-15H,3-13,16-29H2,1-2H3/b15-14-

InChIKey

MQIFQWJBRAGLBF-PFONDFGASA-N

Compound name

octyl (Z)-docos-13-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 118
Patents: 450.4437 Da
Monoisotopic Mass: 13.2
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]+	451.450976	230.3
[M+Na]+	473.432918	228.0
[M-H]-	449.436424	214.0
[M+NH4]+	468.477523	229.5
[M+K]+	489.406858	221.7
[M+H-H2O]+	433.440960	221.4
[M+HCOO]-	495.441901	240.8
[M+CH3COO]-	509.457551	240.2
[M+Na-2H]-	471.418366	223.4
[M]+	450.44315142	231.8
[M]-	450.44424858	231.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe