CID 90942

Schembl3680742

Structural Information

Molecular Formula

C₁₇H₂₆O₄

SMILES

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

InChI

InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3

InChIKey

LPRPIMHDDACJHT-UHFFFAOYSA-N

Compound name

5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 88
References: 236
Patents: 294.1831 Da
Monoisotopic Mass: 3.1
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]+	295.19038	172.5
[M+Na]+	317.17232	176.9
[M-H]-	293.17582	172.5
[M+NH4]+	312.21692	186.6
[M+K]+	333.14626	173.9
[M+H-H2O]+	277.18036	165.7
[M+HCOO]-	339.18130	190.4
[M+CH3COO]-	353.19695	201.6
[M+Na-2H]-	315.15777	171.5
[M]+	294.18255	176.1
[M]-	294.18365	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe