CID 111330

7738-93-4

Structural Information

Molecular Formula
C19H22O3
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C19H22O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-14,17H,3-6,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1
InChIKey
RZACPWSZIQKVDY-IRIMSJTPSA-N
Compound name
(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11,17-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

60
Patents

298.1569 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 169.2
[M+Na]+ 321.14612 177.5
[M-H]- 297.14962 174.7
[M+NH4]+ 316.19072 193.3
[M+K]+ 337.12006 171.8
[M+H-H2O]+ 281.15416 163.2
[M+HCOO]- 343.15510 182.5
[M+CH3COO]- 357.17075 180.2
[M+Na-2H]- 319.13157 171.2
[M]+ 298.15635 165.5
[M]- 298.15745 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.