CID 169501780

7alpha-methylsulfinyl-spironolactone

Structural Information

Molecular Formula
C23H32O4S
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)[S@](=O)C
InChI
InChI=1S/C23H32O4S/c1-21-8-4-15(24)12-14(21)13-18(28(3)26)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)27-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+,28+/m0/s1
InChIKey
ADVFYBFTUKGFGC-VFNMIDLOSA-N
Compound name
(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-[(R)-methylsulfinyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

404.20212 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.20940 194.6
[M+Na]+ 427.19134 200.7
[M-H]- 403.19484 201.1
[M+NH4]+ 422.23594 217.2
[M+K]+ 443.16528 196.7
[M+H-H2O]+ 387.19938 190.7
[M+HCOO]- 449.20032 197.9
[M+CH3COO]- 463.21597 203.1
[M+Na-2H]- 425.17679 192.5
[M]+ 404.20157 192.5
[M]- 404.20267 192.5
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.