CID 222097

5417-31-2

Structural Information

Molecular Formula

C₂₄H₄₆O₄

SMILES

CCCCCCC(CCCCCCCCCCC(=O)OCCCC)OC(=O)C

InChI

InChI=1S/C24H46O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h23H,4-21H2,1-3H3

InChIKey

RZCIMBXDARLUTE-UHFFFAOYSA-N

Compound name

butyl 12-acetyloxyoctadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 398.3396 Da
Monoisotopic Mass: 8.5
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	211.3
[M+Na]+	421.328818	211.1
[M-H]-	397.332324	208.4
[M+NH4]+	416.373423	215.8
[M+K]+	437.302758	208.3
[M+H-H2O]+	381.336860	203.4
[M+HCOO]-	443.337801	220.2
[M+CH3COO]-	457.353451	227.9
[M+Na-2H]-	419.314266	205.2
[M]+	398.33905142	221.8
[M]-	398.34014858	221.8

Literature stripe

literature stripe

Patent stripe

patents stripe