CID 131751126

(r)-2-hydroxysterculic acid

Structural Information

Molecular Formula

C₁₉H₃₄O₃

SMILES

CCCCCCCCC1=C(C1)CCCCCCC(C(=O)O)O

InChI

InChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22)

InChIKey

NIMPMJIXSJYVEO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 310.2508 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]+	311.258076	176.6
[M+Na]+	333.240018	181.3
[M-H]-	309.243524	177.1
[M+NH4]+	328.284623	185.8
[M+K]+	349.213958	176.0
[M+H-H2O]+	293.248060	169.7
[M+HCOO]-	355.249001	194.2
[M+CH3COO]-	369.264651	208.9
[M+Na-2H]-	331.225466	174.9
[M]+	310.25025142	184.4
[M]-	310.25134858	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe