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]+	415.211496	194.2
[M+Na]+	437.193438	202.7
[M-H]-	413.196944	203.5
[M+NH4]+	432.238043	211.5
[M+K]+	453.167378	201.6
[M+H-H2O]+	397.201480	190.6
[M+HCOO]-	459.202421	198.2
[M+CH3COO]-	473.218071	203.0
[M+Na-2H]-	435.178886	195.0
[M]+	414.20367142	197.3
[M]-	414.20476858	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.211496

194.2

[M+Na]+

437.193438

202.7

[M-H]-

413.196944

203.5

[M+NH4]+

432.238043

211.5

[M+K]+

453.167378

201.6

[M+H-H2O]+

397.201480

190.6

[M+HCOO]-

459.202421

198.2

[M+CH3COO]-

473.218071

203.0

[M+Na-2H]-

435.178886

195.0

[M]+

414.20367142

197.3

[M]-

414.20476858

197.3

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