CID 3782755

83196-58-1

Structural Information

Molecular Formula

C₂₂H₃₁NO₃

SMILES

CC12CCC3(CC1=CCC4C2CCC5(C4CCC5(C#N)O)C)OCCO3

InChI

InChI=1S/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3

InChIKey

VRSHJJXUDZAQKD-UHFFFAOYSA-N

Compound name

17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 357.2304 Da
Monoisotopic Mass: 3.0
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]+	358.237676	182.5
[M+Na]+	380.219618	194.3
[M-H]-	356.223124	188.3
[M+NH4]+	375.264223	204.3
[M+K]+	396.193558	181.3
[M+H-H2O]+	340.227660	170.8
[M+HCOO]-	402.228601	187.6
[M+CH3COO]-	416.244251	190.9
[M+Na-2H]-	378.205066	184.5
[M]+	357.22985142	173.0
[M]-	357.23094858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.