PubChemLite - Delta9,11-eplerenone (C24H30O5)

Structural Information

Molecular Formula

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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Delta9,11-eplerenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe