CID 12741728

3,4-dimethyl-5-pentyl-2-furanoctanoic acid

Structural Information

Molecular Formula

C₁₉H₃₂O₃

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCC(=O)O)C)C

InChI

InChI=1S/C19H32O3/c1-4-5-9-12-17-15(2)16(3)18(22-17)13-10-7-6-8-11-14-19(20)21/h4-14H2,1-3H3,(H,20,21)

InChIKey

OCUWCHQXBPXPEH-UHFFFAOYSA-N

Compound name

8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 308.23514 Da
Monoisotopic Mass: 6.1
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]+	309.242416	180.7
[M+Na]+	331.224358	186.1
[M-H]-	307.227864	182.7
[M+NH4]+	326.268963	196.1
[M+K]+	347.198298	183.2
[M+H-H2O]+	291.232400	174.5
[M+HCOO]-	353.233341	200.0
[M+CH3COO]-	367.248991	208.3
[M+Na-2H]-	329.209806	178.6
[M]+	308.23459142	187.8
[M]-	308.23568858	187.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.