CID 85748

(8s,9s,10r,13s,14s)-16-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula

C₂₁H₂₈O₂

SMILES

CC(=O)C1=CC2(CCC3C(C2C1)CCC4=CC(=O)CCC34C)C

InChI

InChI=1S/C21H28O2/c1-13(22)14-10-19-17-5-4-15-11-16(23)6-9-21(15,3)18(17)7-8-20(19,2)12-14/h11-12,17-19H,4-10H2,1-3H3

InChIKey

CCRSVRNLGHVPMG-UHFFFAOYSA-N

Compound name

16-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.20892 Da
Monoisotopic Mass: 3.9
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]+	313.216196	177.5
[M+Na]+	335.198138	183.5
[M-H]-	311.201644	182.2
[M+NH4]+	330.242743	200.8
[M+K]+	351.172078	177.8
[M+H-H2O]+	295.206180	171.0
[M+HCOO]-	357.207121	188.7
[M+CH3COO]-	371.222771	187.2
[M+Na-2H]-	333.183586	177.5
[M]+	312.20837142	172.5
[M]-	312.20946858	172.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.