CID 71748876

6-hydroxymethyl exemestane

Structural Information

Molecular Formula
C20H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=C(C4=CC(=O)C=C[C@]34C)CO
InChI
InChI=1S/C20H24O3/c1-19-7-5-13(22)10-17(19)12(11-21)9-14-15-3-4-18(23)20(15,2)8-6-16(14)19/h5,7,9-10,14-16,21H,3-4,6,8,11H2,1-2H3/t14-,15-,16-,19+,20-/m0/s1
InChIKey
MNBSDZVEXCMDRX-DAELLWKTSA-N
Compound name
(8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.17255 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 175.2
[M+Na]+ 335.16177 186.2
[M+NH4]+ 330.20637 187.2
[M+K]+ 351.13571 176.6
[M-H]- 311.16527 177.5
[M+Na-2H]- 333.14722 178.7
[M]+ 312.17200 177.6
[M]- 312.17310 177.6
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.