CID 11750009

Clascoterone

Structural Information

Molecular Formula
C24H34O5
SMILES
CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)CO
InChI
InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1
InChIKey
GPNHMOZDMYNCPO-PDUMRIMRSA-N
Compound name
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

47
References

516
Patents

402.24063 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 198.8
[M+Na]+ 425.22985 202.7
[M-H]- 401.23335 201.0
[M+NH4]+ 420.27445 219.1
[M+K]+ 441.20379 198.1
[M+H-H2O]+ 385.23789 193.2
[M+HCOO]- 447.23883 205.2
[M+CH3COO]- 461.25448 222.2
[M+Na-2H]- 423.21530 197.3
[M]+ 402.24008 195.3
[M]- 402.24118 195.3
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.