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]+ 437.199236 199.0
[M+Na]+ 459.181178 205.6
[M-H]- 435.184684 204.3
[M+NH4]+ 454.225783 219.7
[M+K]+ 475.155118 202.1
[M+H-H2O]+ 419.189220 196.9
[M+HCOO]- 481.190161 200.6
[M+CH3COO]- 495.205811 207.1
[M+Na-2H]- 457.166626 200.5
[M]+ 436.19141142 198.4
[M]- 436.19250858 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

literature stripe

Patent stripe

No patent data available for this compound.