CID 171867

67785-80-2

Structural Information

Molecular Formula

C₂₅H₅₀O₃

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCOCCCC

InChI

InChI=1S/C25H50O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(26)28-24-20-23-27-22-6-4-2/h3-24H2,1-2H3

InChIKey

SSILFVKIBQQZFT-UHFFFAOYSA-N

Compound name

3-butoxypropyl octadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 398.376 Da
Monoisotopic Mass: 10.0
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]+	399.383276	213.1
[M+Na]+	421.365218	212.4
[M-H]-	397.368724	209.7
[M+NH4]+	416.409823	216.1
[M+K]+	437.339158	208.5
[M+H-H2O]+	381.373260	204.7
[M+HCOO]-	443.374201	228.0
[M+CH3COO]-	457.389851	228.9
[M+Na-2H]-	419.350666	208.8
[M]+	398.37545142	224.5
[M]-	398.37654858	224.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe