CID 154699586

Ns00117343

Structural Information

Molecular Formula
C18H22O3
SMILES
C[C@]12CC[C@H]3C([C@@H]1[C@H](CC2=O)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14?,15+,17-,18-/m1/s1
InChIKey
FDFNTZDUOBCJMD-OYHJSVMOSA-N
Compound name
(9S,13S,14S,15S)-3,15-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

286.1569 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 166.9
[M+Na]+ 309.14612 177.7
[M+NH4]+ 304.19072 177.8
[M+K]+ 325.12006 170.7
[M-H]- 285.14962 169.2
[M+Na-2H]- 307.13157 169.0
[M]+ 286.15635 169.1
[M]- 286.15745 169.1
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

No patent data available for this compound.