CID 68795

Roxibolone

Structural Information

Molecular Formula
C21H28O5
SMILES
C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C[C@]34C)C(=O)O)O)C)O
InChI
InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,21-/m0/s1
InChIKey
JOFBZBDWOWPUMO-QARKFJNLSA-N
Compound name
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

314
Patents

360.19366 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.200936 185.1
[M+Na]+ 383.182878 192.5
[M-H]- 359.186384 186.6
[M+NH4]+ 378.227483 206.8
[M+K]+ 399.156818 187.0
[M+H-H2O]+ 343.190920 181.1
[M+HCOO]- 405.191861 192.0
[M+CH3COO]- 419.207511 211.9
[M+Na-2H]- 381.168326 185.7
[M]+ 360.19311142 181.3
[M]- 360.19420858 181.3
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.