CID 54035341

56971-72-3

Structural Information

Molecular Formula

C₂₄H₄₆O₄

SMILES

CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OCCOCCOC

InChI

InChI=1S/C24H46O4/c1-3-4-5-6-8-11-14-22-21-23(22)15-12-9-7-10-13-16-24(25)28-20-19-27-18-17-26-2/h22-23H,3-21H2,1-2H3/t22-,23+/m0/s1

InChIKey

LINQKXSEKAWBOU-XZOQPEGZSA-N

Compound name

2-(2-methoxyethoxy)ethyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 398.3396 Da
Monoisotopic Mass: 8.0
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]+	399.346876	204.9
[M+Na]+	421.328818	207.6
[M-H]-	397.332324	206.6
[M+NH4]+	416.373423	211.9
[M+K]+	437.302758	203.0
[M+H-H2O]+	381.336860	196.3
[M+HCOO]-	443.337801	223.3
[M+CH3COO]-	457.353451	228.6
[M+Na-2H]-	419.314266	201.6
[M]+	398.33905142	218.5
[M]-	398.34014858	218.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.