CID 102242

Methoxydienone

Structural Information

Molecular Formula

C₂₀H₂₈O₂

SMILES

CC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3CC=C(C4)OC

InChI

InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3/t16-,17-,18+,20+/m1/s1

InChIKey

PQMRKLSVUBRLLQ-XSYGEPLQSA-N

Compound name

(8R,9S,13S,14S)-13-ethyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 41
Patents: 300.20892 Da
Monoisotopic Mass: 3.3
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]+	301.216196	174.2
[M+Na]+	323.198138	179.5
[M-H]-	299.201644	178.7
[M+NH4]+	318.242743	196.1
[M+K]+	339.172078	174.0
[M+H-H2O]+	283.206180	167.3
[M+HCOO]-	345.207121	186.7
[M+CH3COO]-	359.222771	184.0
[M+Na-2H]-	321.183586	174.7
[M]+	300.20837142	169.8
[M]-	300.20946858	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe