CID 7831

106-84-3

Structural Information

Molecular Formula

C₂₆H₅₀O₃

SMILES

CCCCCCCCC1C(O1)CCCCCCCC(=O)OCCCCCCCC

InChI

InChI=1S/C26H50O3/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3

InChIKey

FIBARIGPBPUBHC-UHFFFAOYSA-N

Compound name

octyl 8-(3-octyloxiran-2-yl)octanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2270
Patents: 410.376 Da
Monoisotopic Mass: 9.9
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]+	411.38328	201.9
[M+Na]+	433.36522	210.3
[M+NH4]+	428.40982	207.0
[M+K]+	449.33916	203.7
[M-H]-	409.36872	209.3
[M+Na-2H]-	431.35067	204.0
[M]+	410.37545	206.1
[M]-	410.37655	206.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe