CID 3085134

57818-39-0

Structural Information

Molecular Formula

C₁₉H₃₂O₃

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)O)C

InChI

InChI=1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)

InChIKey

TUQVXFOSXOCQCM-UHFFFAOYSA-N

Compound name

9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 110
Patents: 308.23514 Da
Monoisotopic Mass: 6.3
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]+	309.24242	181.5
[M+Na]+	331.22436	185.9
[M-H]-	307.22786	183.1
[M+NH4]+	326.26896	196.5
[M+K]+	347.19830	183.0
[M+H-H2O]+	291.23240	174.9
[M+HCOO]-	353.23334	200.8
[M+CH3COO]-	367.24899	207.1
[M+Na-2H]-	329.20981	179.9
[M]+	308.23459	188.2
[M]-	308.23569	188.2

Literature stripe

literature stripe

Patent stripe

patents stripe