CID 12921

Sterculic acid

Structural Information

Molecular Formula

C₁₉H₃₄O₂

SMILES

CCCCCCCCC1=C(C1)CCCCCCCC(=O)O

InChI

InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)

InChIKey

PQRKPYLNZGDCFH-UHFFFAOYSA-N

Compound name

8-(2-octylcyclopropen-1-yl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 36
References: 1428
Patents: 294.2559 Da
Monoisotopic Mass: 5.8
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]+	295.26318	171.3
[M+Na]+	317.24512	181.4
[M+NH4]+	312.28972	177.9
[M+K]+	333.21906	175.6
[M-H]-	293.24862	177.9
[M+Na-2H]-	315.23057	176.0
[M]+	294.25535	175.5
[M]-	294.25645	175.5

Literature stripe

literature stripe

Patent stripe

patents stripe