CID 71577240

Lahorenoic acid b

Structural Information

Molecular Formula

C₁₇H₂₂O₃

SMILES

CC(=O)/C=C/C1=CC=CC=C1CCCCCC(=O)OC

InChI

InChI=1S/C17H22O3/c1-14(18)12-13-16-10-7-6-9-15(16)8-4-3-5-11-17(19)20-2/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3/b13-12+

InChIKey

BYTVKDVESHEQOK-OUKQBFOZSA-N

Compound name

methyl 6-[2-[(E)-3-oxobut-1-enyl]phenyl]hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 274.1569 Da
Monoisotopic Mass: 3.6
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]+	275.164176	166.6
[M+Na]+	297.146118	172.0
[M-H]-	273.149624	169.4
[M+NH4]+	292.190723	182.8
[M+K]+	313.120058	168.8
[M+H-H2O]+	257.154160	159.7
[M+HCOO]-	319.155101	187.8
[M+CH3COO]-	333.170751	200.4
[M+Na-2H]-	295.131566	167.4
[M]+	274.15635142	170.7
[M]-	274.15744858	170.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.