CID 6436737

Isodecyl oleate

Structural Information

Molecular Formula

C₂₈H₅₄O₂

SMILES

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

InChI

InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h11-12,27H,4-10,13-26H2,1-3H3/b12-11-

InChIKey

ODMZDMMTKHXXKA-QXMHVHEDSA-N

Compound name

8-methylnonyl (Z)-octadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 12095
Patents: 422.41238 Da
Monoisotopic Mass: 11.8
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]+	423.41966	222.8
[M+Na]+	445.40160	221.2
[M-H]-	421.40510	219.1
[M+NH4]+	440.44620	223.3
[M+K]+	461.37554	215.8
[M+H-H2O]+	405.40964	214.4
[M+HCOO]-	467.41058	231.5
[M+CH3COO]-	481.42623	235.1
[M+Na-2H]-	443.38705	215.7
[M]+	422.41183	232.5
[M]-	422.41293	232.5

Literature stripe

literature stripe

Patent stripe

patents stripe