CID 13733135

[7]-paradol

Structural Information

Molecular Formula

C₁₈H₂₈O₃

SMILES

CCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3

InChIKey

CNKCFVAEACZBPL-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-3-methoxyphenyl)undecan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 103
Patents: 292.20386 Da
Monoisotopic Mass: 4.3
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]+	293.21114	173.5
[M+Na]+	315.19308	178.3
[M-H]-	291.19658	174.7
[M+NH4]+	310.23768	188.6
[M+K]+	331.16702	174.8
[M+H-H2O]+	275.20112	166.4
[M+HCOO]-	337.20206	193.4
[M+CH3COO]-	351.21771	204.1
[M+Na-2H]-	313.17853	173.7
[M]+	292.20331	178.5
[M]-	292.20441	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe