CID 3812673

Stl526418

Structural Information

Molecular Formula

C₂₀H₂₅NO₂

SMILES

CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4(C#N)O)C

InChI

InChI=1S/C20H25NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h6,11,15,17,23H,3-5,7-10H2,1-2H3

InChIKey

WAYJZBKPYHUYKH-UHFFFAOYSA-N

Compound name

17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.18854 Da
Monoisotopic Mass: 2.2
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]+	312.195816	178.5
[M+Na]+	334.177758	190.8
[M-H]-	310.181264	182.5
[M+NH4]+	329.222363	201.3
[M+K]+	350.151698	177.5
[M+H-H2O]+	294.185800	167.0
[M+HCOO]-	356.186741	187.7
[M+CH3COO]-	370.202391	187.6
[M+Na-2H]-	332.163206	181.1
[M]+	311.18799142	169.5
[M]-	311.18908858	169.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.