CID 443872

Eplerenone

Structural Information

Molecular Formula
C24H30O6
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC
InChI
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
InChIKey
JUKPWJGBANNWMW-VWBFHTRKSA-N
Compound name
methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1411
References

18949
Patents

414.20422 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.21150 194.2
[M+Na]+ 437.19344 202.7
[M-H]- 413.19694 203.5
[M+NH4]+ 432.23804 211.5
[M+K]+ 453.16738 201.6
[M+H-H2O]+ 397.20148 190.6
[M+HCOO]- 459.20242 198.2
[M+CH3COO]- 473.21807 203.0
[M+Na-2H]- 435.17889 195.0
[M]+ 414.20367 197.3
[M]- 414.20477 197.3
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.