CID 15120

Dimethyl brassylate

Structural Information

Molecular Formula

C₁₅H₂₈O₄

SMILES

COC(=O)CCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C15H28O4/c1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h3-13H2,1-2H3

InChIKey

WWSBQOYADFGDQE-UHFFFAOYSA-N

Compound name

dimethyl tridecanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 647
Patents: 272.19876 Da
Monoisotopic Mass: 4.6
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]+	273.20604	170.1
[M+Na]+	295.18798	173.8
[M-H]-	271.19148	168.9
[M+NH4]+	290.23258	186.4
[M+K]+	311.16192	172.9
[M+H-H2O]+	255.19602	163.7
[M+HCOO]-	317.19696	190.3
[M+CH3COO]-	331.21261	200.6
[M+Na-2H]-	293.17343	169.9
[M]+	272.19821	177.8
[M]-	272.19931	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe