PubChemLite - Eplerenone (C24H30O6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	415.21150	197.5
[M+Na]+	437.19344	207.2
[M+NH4]+	432.23804	211.3
[M+K]+	453.16738	199.8
[M-H]-	413.19694	209.3
[M+Na-2H]-	435.17889	201.9
[M]+	414.20367	204.0
[M]-	414.20477	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.21150

197.5

[M+Na]+

437.19344

207.2

[M+NH4]+

432.23804

211.3

[M+K]+

453.16738

199.8

[M-H]-

413.19694

209.3

[M+Na-2H]-

435.17889

201.9

[M]+

414.20367

204.0

[M]-

414.20477

204.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Eplerenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe