CID 6827

Benzestrol

Structural Information

Molecular Formula

C₂₀H₂₆O₂

SMILES

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

InChI

InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3

InChIKey

DUTFBSAKKUNBAL-UHFFFAOYSA-N

Compound name

4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 846
Patents: 298.19327 Da
Monoisotopic Mass: 6.0
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	174.4
[M+Na]+	321.182488	178.4
[M-H]-	297.185994	177.8
[M+NH4]+	316.227093	188.0
[M+K]+	337.156428	174.1
[M+H-H2O]+	281.190530	167.0
[M+HCOO]-	343.191471	191.1
[M+CH3COO]-	357.207121	203.9
[M+Na-2H]-	319.167936	173.2
[M]+	298.19272142	173.6
[M]-	298.19381858	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe