CID 160788

Dihydrosterculate

Structural Information

Molecular Formula

C₁₉H₃₆O₂

SMILES

CCCCCCCCC1CC1CCCCCCCC(=O)O

InChI

InChI=1S/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)

InChIKey

PDXZQLDUVAKMBQ-UHFFFAOYSA-N

Compound name

8-(2-octylcyclopropyl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 206
Patents: 296.27155 Da
Monoisotopic Mass: 7.2
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]+	297.278826	176.1
[M+Na]+	319.260768	180.6
[M-H]-	295.264274	177.6
[M+NH4]+	314.305373	186.6
[M+K]+	335.234708	175.5
[M+H-H2O]+	279.268810	168.9
[M+HCOO]-	341.269751	194.4
[M+CH3COO]-	355.285401	209.1
[M+Na-2H]-	317.246216	175.0
[M]+	296.27100142	183.4
[M]-	296.27209858	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe