CID 5833

Spironolactone

Structural Information

Molecular Formula
C24H32O4S
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

compound 2d structure
10
Annotation Hits

9319
References

72776
Patents

416.20212 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20940 198.6
[M+Na]+ 439.19134 204.3
[M-H]- 415.19484 204.9
[M+NH4]+ 434.23594 220.7
[M+K]+ 455.16528 200.1
[M+H-H2O]+ 399.19938 194.6
[M+HCOO]- 461.20032 201.5
[M+CH3COO]- 475.21597 206.7
[M+Na-2H]- 437.17679 196.0
[M]+ 416.20157 196.7
[M]- 416.20267 196.7
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.