CID 61014

Ethylene brassylate

Structural Information

Molecular Formula

C₁₅H₂₆O₄

SMILES

C1CCCCCC(=O)OCCOC(=O)CCCCC1

InChI

InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2

InChIKey

XRHCAGNSDHCHFJ-UHFFFAOYSA-N

Compound name

1,4-dioxacycloheptadecane-5,17-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 13
References: 9051
Patents: 270.1831 Da
Monoisotopic Mass: 4.2
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]+	271.19038	161.8
[M+Na]+	293.17232	162.9
[M-H]-	269.17582	164.1
[M+NH4]+	288.21692	171.6
[M+K]+	309.14626	164.6
[M+H-H2O]+	253.18036	159.2
[M+HCOO]-	315.18130	174.5
[M+CH3COO]-	329.19695	185.6
[M+Na-2H]-	291.15777	162.9
[M]+	270.18255	151.2
[M]-	270.18365	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe