CID 13038595

Ns00003027

Structural Information

Molecular Formula

C₂₂H₂₉NO₃

SMILES

CC12CCC3(CC1=CCC4C2=CCC5(C4CCC5(C#N)O)C)OCCO3

InChI

InChI=1S/C22H29NO3/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/h3,5,16,18,24H,4,6-13H2,1-2H3

InChIKey

ZKOKTMRUGKZYNG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 355.21475 Da
Monoisotopic Mass: 2.3
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]+	356.222026	182.6
[M+Na]+	378.203968	195.1
[M-H]-	354.207474	188.6
[M+NH4]+	373.248573	204.5
[M+K]+	394.177908	182.1
[M+H-H2O]+	338.212010	170.6
[M+HCOO]-	400.212951	188.9
[M+CH3COO]-	414.228601	191.3
[M+Na-2H]-	376.189416	185.2
[M]+	355.21420142	174.2
[M]-	355.21529858	174.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.