CID 71751537

10beta-peroxy 4-tibolone

Structural Information

Molecular Formula
C21H28O4
SMILES
C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O)OO
InChI
InChI=1S/C21H28O4/c1-4-20(23)9-7-16-18-13(2)11-14-12-15(22)5-10-21(14,25-24)17(18)6-8-19(16,20)3/h1,12-13,16-18,23-24H,5-11H2,2-3H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1
InChIKey
RURMXFRHKGLDHX-GWXLLEQUSA-N
Compound name
(7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-7,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.19876 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 179.4
[M+Na]+ 367.18798 187.5
[M+NH4]+ 362.23258 187.5
[M+K]+ 383.16192 175.2
[M-H]- 343.19148 172.3
[M+Na-2H]- 365.17343 179.0
[M]+ 344.19821 178.0
[M]- 344.19931 178.0
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.