CID 53461753

Ns00116856

Structural Information

Molecular Formula

C₂₀H₂₄O₃

SMILES

CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4O)O

InChI

InChI=1S/C20H24O3/c1-3-20(23)11-9-16-14-4-5-15-12(6-7-17(21)18(15)22)13(14)8-10-19(16,20)2/h1,6-7,13-14,16,21-23H,4-5,8-11H2,2H3

InChIKey

SYFHJXSYRPNSOI-UHFFFAOYSA-N

Compound name

17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 312.17255 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]+	313.179826	181.4
[M+Na]+	335.161768	193.4
[M-H]-	311.165274	182.2
[M+NH4]+	330.206373	201.2
[M+K]+	351.135708	179.8
[M+H-H2O]+	295.169810	171.3
[M+HCOO]-	357.170751	186.9
[M+CH3COO]-	371.186401	189.3
[M+Na-2H]-	333.147216	181.9
[M]+	312.17200142	171.5
[M]-	312.17309858	171.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.