CID 71620

Methestrol

Structural Information

Molecular Formula

C₂₀H₂₆O₂

SMILES

CCC(C1=CC(=C(C=C1)O)C)C(CC)C2=CC(=C(C=C2)O)C

InChI

InChI=1S/C20H26O2/c1-5-17(15-7-9-19(21)13(3)11-15)18(6-2)16-8-10-20(22)14(4)12-16/h7-12,17-18,21-22H,5-6H2,1-4H3

InChIKey

PYWBJEDBESDHNP-UHFFFAOYSA-N

Compound name

4-[4-(4-hydroxy-3-methylphenyl)hexan-3-yl]-2-methylphenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 645
Patents: 298.19327 Da
Monoisotopic Mass: 5.9
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]+	299.200546	173.4
[M+Na]+	321.182488	179.6
[M-H]-	297.185994	177.5
[M+NH4]+	316.227093	187.8
[M+K]+	337.156428	174.9
[M+H-H2O]+	281.190530	166.3
[M+HCOO]-	343.191471	191.1
[M+CH3COO]-	357.207121	205.5
[M+Na-2H]-	319.167936	172.0
[M]+	298.19272142	174.1
[M]-	298.19381858	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe