CID 154701382

7alpha-thiospironolactone

Structural Information

Molecular Formula
C22H30O3S
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
InChI
InChI=1S/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20+,21+,22+/m0/s1
InChIKey
NZCDWYJROUPYPT-BIPXHUIRSA-N
Compound name
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[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

15
References

41
Patents

374.19156 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19884 187.9
[M+Na]+ 397.18078 195.0
[M-H]- 373.18428 194.8
[M+NH4]+ 392.22538 212.1
[M+K]+ 413.15472 190.4
[M+H-H2O]+ 357.18882 183.5
[M+HCOO]- 419.18976 192.4
[M+CH3COO]- 433.20541 197.2
[M+Na-2H]- 395.16623 186.6
[M]+ 374.19101 185.3
[M]- 374.19211 185.3
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.