CID 118753551

Chembl3544578

Structural Information

Molecular Formula
C20H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C20H24O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1
InChIKey
VSODIPLKPBLGCC-MILMJNAHSA-N
Compound name
(8R,9S,13S,14S,16S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.17255 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 173.3
[M+Na]+ 335.16177 183.2
[M+NH4]+ 330.20637 180.9
[M+K]+ 351.13571 171.8
[M-H]- 311.16527 166.9
[M+Na-2H]- 333.14722 173.1
[M]+ 312.17200 172.3
[M]- 312.17310 172.3
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.