CID 15644

Carbestrol

Structural Information

Molecular Formula

C₁₇H₂₂O₃

SMILES

CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)

InChIKey

VJKVHUZOVAWKEB-UHFFFAOYSA-N

Compound name

3-ethyl-4-(4-methoxyphenyl)-2-methylcyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 20
Patents: 274.1569 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]+	275.16418	164.9
[M+Na]+	297.14612	177.7
[M+NH4]+	292.19072	172.5
[M+K]+	313.12006	171.0
[M-H]-	273.14962	168.3
[M+Na-2H]-	295.13157	170.8
[M]+	274.15635	167.6
[M]-	274.15745	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe