CID 101623290

6beta-hydroxy-7alpha-thiomethyl-sulfonylspironolactone

Structural Information

Molecular Formula
C23H32O6S
SMILES
C[C@]12CCC(=O)C=C1[C@@H]([C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)S(=O)(=O)C)O
InChI
InChI=1S/C23H32O6S/c1-21-8-4-13(24)12-16(21)19(26)20(30(3,27)28)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)29-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22-,23+/m0/s1
InChIKey
GOKLUGZWOXLDTL-DFSNYPBXSA-N
Compound name
(6S,7S,8R,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-7-methylsulfonylspiro[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

0
References

0
Patents

436.19196 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.19924 199.0
[M+Na]+ 459.18118 205.6
[M-H]- 435.18468 204.3
[M+NH4]+ 454.22578 219.7
[M+K]+ 475.15512 202.1
[M+H-H2O]+ 419.18922 196.9
[M+HCOO]- 481.19016 200.6
[M+CH3COO]- 495.20581 207.1
[M+Na-2H]- 457.16663 200.5
[M]+ 436.19141 198.4
[M]- 436.19251 198.4
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.