CID 6437587

Einecs 228-008-1

Structural Information

Molecular Formula

C₂₈H₅₂O₂

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC1CC(CCC1C(C)C)C

InChI

InChI=1S/C28H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h12-13,24-27H,5-11,14-23H2,1-4H3/b13-12-

InChIKey

KSXDYSUCRAXJBC-SEYXRHQNSA-N

Compound name

(5-methyl-2-propan-2-ylcyclohexyl) (Z)-octadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 420.39673 Da
Monoisotopic Mass: 11.1
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]+	421.404006	218.2
[M+Na]+	443.385948	216.5
[M-H]-	419.389454	217.9
[M+NH4]+	438.430553	228.6
[M+K]+	459.359888	211.4
[M+H-H2O]+	403.393990	209.8
[M+HCOO]-	465.394931	230.8
[M+CH3COO]-	479.410581	234.2
[M+Na-2H]-	441.371396	209.6
[M]+	420.39618142	221.6
[M]-	420.39727858	221.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.