CID 86278227

Hetester pha

Structural Information

Molecular Formula

C₂₅H₅₀O₄

SMILES

CCCCCCCCCCC(CCCCCC)COCC(C)OCCOC(=O)C

InChI

InChI=1S/C25H50O4/c1-5-7-9-11-12-13-14-16-18-25(17-15-10-8-6-2)22-27-21-23(3)28-19-20-29-24(4)26/h23,25H,5-22H2,1-4H3

InChIKey

OJDYHYHPMJTDEQ-UHFFFAOYSA-N

Compound name

2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 386
Patents: 414.3709 Da
Monoisotopic Mass: 8.8
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]+	415.37818	217.4
[M+Na]+	437.36012	216.3
[M-H]-	413.36362	206.9
[M+NH4]+	432.40472	221.4
[M+K]+	453.33406	213.9
[M+H-H2O]+	397.36816	209.1
[M+HCOO]-	459.36910	224.9
[M+CH3COO]-	473.38475	232.2
[M+Na-2H]-	435.34557	210.7
[M]+	414.37035	219.8
[M]-	414.37145	219.8

Literature stripe

literature stripe

Patent stripe

patents stripe