CID 10272193

Delta9,11-eplerenone

Structural Information

Molecular Formula
C24H30O5
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3C2=CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)C(=O)OC
InChI
InChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18+,20-,22+,23+,24-/m1/s1
InChIKey
GWEKWJOSBYDYDP-DPOGTSLVSA-N
Compound name
methyl (7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

398.20932 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21660 195.5
[M+Na]+ 421.19854 202.1
[M-H]- 397.20204 203.0
[M+NH4]+ 416.24314 217.7
[M+K]+ 437.17248 197.8
[M+H-H2O]+ 381.20658 189.9
[M+HCOO]- 443.20752 204.4
[M+CH3COO]- 457.22317 204.5
[M+Na-2H]- 419.18399 194.1
[M]+ 398.20877 193.0
[M]- 398.20987 193.0
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.