CID 86251913

Dtxsid501233764

Structural Information

Molecular Formula

C₂₃H₃₆O₄

SMILES

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

InChI

InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,26H,3-13,15,18H2,1-2H3

InChIKey

SRGFWRMSKPVJOD-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 376.26135 Da
Monoisotopic Mass: 5.8
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]+	377.268626	197.8
[M+Na]+	399.250568	200.4
[M-H]-	375.254074	198.1
[M+NH4]+	394.295173	209.1
[M+K]+	415.224508	196.2
[M+H-H2O]+	359.258610	189.7
[M+HCOO]-	421.259551	215.3
[M+CH3COO]-	435.275201	221.0
[M+Na-2H]-	397.236016	194.2
[M]+	376.26080142	204.8
[M]-	376.26189858	204.8

Literature stripe

literature stripe

Patent stripe

patents stripe