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

313
Patents

360.19366 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20094 185.1
[M+Na]+ 383.18288 192.5
[M-H]- 359.18638 186.6
[M+NH4]+ 378.22748 206.8
[M+K]+ 399.15682 187.0
[M+H-H2O]+ 343.19092 181.1
[M+HCOO]- 405.19186 192.0
[M+CH3COO]- 419.20751 211.9
[M+Na-2H]- 381.16833 185.7
[M]+ 360.19311 181.3
[M]- 360.19421 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.