CID 20852

Chembl4797802

Structural Information

Molecular Formula
C22H28Cl2O4
SMILES
C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CO)O)C)Cl)Cl)C
InChI
InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21+,22+/m1/s1
InChIKey
OKWSMPYQIYKVDC-IQSBSNNESA-N
Compound name
(9R,16R,17R)-9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.13647 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.143746 193.3
[M+Na]+ 449.125688 203.2
[M-H]- 425.129194 195.8
[M+NH4]+ 444.170293 216.3
[M+K]+ 465.099628 195.0
[M+H-H2O]+ 409.133730 190.9
[M+HCOO]- 471.134671 192.7
[M+CH3COO]- 485.150321 201.8
[M+Na-2H]- 447.111136 193.9
[M]+ 426.13592142 193.9
[M]- 426.13701858 193.9
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.