CID 3041745

Octylhomovanillamide

Structural Information

Molecular Formula

C₁₇H₂₇NO₃

SMILES

CCCCCCCCNC(=O)CC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-11-18-17(20)13-14-9-10-15(19)16(12-14)21-2/h9-10,12,19H,3-8,11,13H2,1-2H3,(H,18,20)

InChIKey

RRCXCIBDXPXSRA-UHFFFAOYSA-N

Compound name

2-(4-hydroxy-3-methoxyphenyl)-N-octylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 153
Patents: 293.1991 Da
Monoisotopic Mass: 4.2
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]+	294.20638	173.2
[M+Na]+	316.18832	177.6
[M-H]-	292.19182	174.5
[M+NH4]+	311.23292	187.9
[M+K]+	332.16226	174.3
[M+H-H2O]+	276.19636	165.8
[M+HCOO]-	338.19730	194.4
[M+CH3COO]-	352.21295	205.5
[M+Na-2H]-	314.17377	174.2
[M]+	293.19855	177.0
[M]-	293.19965	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe