CID 3087208

Brn 5599587

Structural Information

Molecular Formula

C₂₂H₂₀O₃

SMILES

CC(C)(C)C(=O)C1=C2C3=CC=CC=C3C4=CC=CC=C4C2(CC1=O)O

InChI

InChI=1S/C22H20O3/c1-21(2,3)20(24)18-17(23)12-22(25)16-11-7-6-9-14(16)13-8-4-5-10-15(13)19(18)22/h4-11,25H,12H2,1-3H3

InChIKey

JURABNDMRREYSO-UHFFFAOYSA-N

Compound name

1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 332.14124 Da
Monoisotopic Mass: 3.1
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]+	333.148516	180.9
[M+Na]+	355.130458	190.1
[M-H]-	331.133964	186.3
[M+NH4]+	350.175063	201.2
[M+K]+	371.104398	184.3
[M+H-H2O]+	315.138500	175.0
[M+HCOO]-	377.139441	196.2
[M+CH3COO]-	391.155091	210.5
[M+Na-2H]-	353.115906	185.2
[M]+	332.14069142	182.5
[M]-	332.14178858	182.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.