CID 15868

9,10-epoxystearic acid

Structural Information

Molecular Formula

C₁₈H₃₄O₃

SMILES

CCCCCCCCC1C(O1)CCCCCCCC(=O)O

InChI

InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

InChIKey

IMYZYCNQZDBZBQ-UHFFFAOYSA-N

Compound name

8-(3-octyloxiran-2-yl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 43
References: 2417
Patents: 298.2508 Da
Monoisotopic Mass: 6.1
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]+	299.25808	176.3
[M+Na]+	321.24002	181.2
[M-H]-	297.24352	178.6
[M+NH4]+	316.28462	185.4
[M+K]+	337.21396	177.8
[M+H-H2O]+	281.24806	168.8
[M+HCOO]-	343.24900	194.1
[M+CH3COO]-	357.26465	208.1
[M+Na-2H]-	319.22547	176.7
[M]+	298.25025	185.4
[M]-	298.25135	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe