CID 174454

6-decenoic acid, 1-butyl-5-carboxypentyl ester

Structural Information

Molecular Formula

C₂₀H₃₆O₄

SMILES

CCCCC(CCCCC(=O)O)OC(=O)CCCCC=CCCC

InChI

InChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-17-20(23)24-18(14-6-4-2)15-12-13-16-19(21)22/h7-8,18H,3-6,9-17H2,1-2H3,(H,21,22)

InChIKey

BAGORNXZZUTBGV-UHFFFAOYSA-N

Compound name

6-dec-6-enoyloxydecanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2
Patents: 340.26135 Da
Monoisotopic Mass: 5.7
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]+	341.268626	191.9
[M+Na]+	363.250568	193.2
[M-H]-	339.254074	188.4
[M+NH4]+	358.295173	204.6
[M+K]+	379.224508	190.0
[M+H-H2O]+	323.258610	185.0
[M+HCOO]-	385.259551	208.2
[M+CH3COO]-	399.275201	212.8
[M+Na-2H]-	361.236016	187.4
[M]+	340.26080142	198.2
[M]-	340.26189858	198.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe