CID 56936022

7z-octadecenyl isobutyrate

Structural Information

Molecular Formula

C₂₂H₄₂O₂

SMILES

CCCCCCCCCC/C=C\CCCCCCOC(=O)C(C)C

InChI

InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h13-14,21H,4-12,15-20H2,1-3H3/b14-13-

InChIKey

JQGSOGQDFBRJFA-YPKPFQOOSA-N

Compound name

[(Z)-octadec-7-enyl] 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 338.31848 Da
Monoisotopic Mass: 9.1
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]+	339.325756	196.3
[M+Na]+	361.307698	197.2
[M-H]-	337.311204	193.9
[M+NH4]+	356.352303	210.2
[M+K]+	377.281638	193.4
[M+H-H2O]+	321.315740	189.1
[M+HCOO]-	383.316681	213.8
[M+CH3COO]-	397.332331	217.6
[M+Na-2H]-	359.293146	192.4
[M]+	338.31793142	203.8
[M]-	338.31902858	203.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe