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

61
Patents

298.1569 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.164176 169.2
[M+Na]+ 321.146118 177.5
[M-H]- 297.149624 174.7
[M+NH4]+ 316.190723 193.3
[M+K]+ 337.120058 171.8
[M+H-H2O]+ 281.154160 163.2
[M+HCOO]- 343.155101 182.5
[M+CH3COO]- 357.170751 180.2
[M+Na-2H]- 319.131566 171.2
[M]+ 298.15635142 165.5
[M]- 298.15744858 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

literature stripe

Patent stripe

patents stripe