PubChemLite - Spironolactone (C24H32O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C

InChI

InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

InChIKey

LXMSZDCAJNLERA-ZHYRCANASA-N

Compound name

S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate

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]+	417.20940	199.2
[M+Na]+	439.19134	205.7
[M+NH4]+	434.23594	211.8
[M+K]+	455.16528	195.9
[M-H]-	415.19484	202.2
[M+Na-2H]-	437.17679	200.7
[M]+	416.20157	201.7
[M]-	416.20267	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.20940

199.2

[M+Na]+

439.19134

205.7

[M+NH4]+

434.23594

211.8

[M+K]+

455.16528

195.9

[M-H]-

415.19484

202.2

[M+Na-2H]-

437.17679

200.7

[M]+

416.20157

201.7

[M]-

416.20267

201.7

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

Spironolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe