CID 24371

Fenestrel

Structural Information

Molecular Formula

C₁₆H₂₀O₂

SMILES

CCC1C(C(CC=C1C2=CC=CC=C2)C(=O)O)C

InChI

InChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)

InChIKey

CLMFEXDZPBGYQQ-UHFFFAOYSA-N

Compound name

5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 333
Patents: 244.14633 Da
Monoisotopic Mass: 3.8
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]+	245.153606	156.6
[M+Na]+	267.135548	162.7
[M-H]-	243.139054	161.8
[M+NH4]+	262.180153	173.5
[M+K]+	283.109488	158.9
[M+H-H2O]+	227.143590	149.9
[M+HCOO]-	289.144531	175.6
[M+CH3COO]-	303.160181	193.7
[M+Na-2H]-	265.120996	157.9
[M]+	244.14578142	154.5
[M]-	244.14687858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe