CID 139594156

Ns00077668

Structural Information

Molecular Formula

C₂₁H₂₈O₃

SMILES

CC(=O)OC1=CC2=CCC3C4CCC(=O)[C@]4(CCC3[C@]2(CC1)C)C

InChI

InChI=1S/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,12,16-18H,5-11H2,1-3H3/t16?,17?,18?,20-,21-/m0/s1

InChIKey

AHQQAOHBGLLBAL-CEJNIXRPSA-N

Compound name

[(10R,13S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 328.20386 Da
Monoisotopic Mass: 3.8
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]+	329.211136	180.7
[M+Na]+	351.193078	186.6
[M-H]-	327.196584	185.4
[M+NH4]+	346.237683	203.3
[M+K]+	367.167018	181.6
[M+H-H2O]+	311.201120	174.2
[M+HCOO]-	373.202061	192.0
[M+CH3COO]-	387.217711	211.0
[M+Na-2H]-	349.178526	181.0
[M]+	328.20331142	177.2
[M]-	328.20440858	177.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.