CID 154700111

Ns00117820

Structural Information

Molecular Formula
C21H24O2
SMILES
C[C@]12CC(=C)[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34
InChI
InChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3/t16-,17+,18+,19-,20+,21+/m1/s1
InChIKey
YJSTYQGZKJHXLN-SSFAQJFESA-N
Compound name
(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

353
Patents

308.17764 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18492 175.5
[M+Na]+ 331.16686 185.9
[M+NH4]+ 326.21146 183.6
[M+K]+ 347.14080 173.3
[M-H]- 307.17036 169.8
[M+Na-2H]- 329.15231 175.4
[M]+ 308.17709 174.8
[M]- 308.17819 174.8
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.