CID 169501841

6beta-hydroxy-7alpha-thiomethyl-sulfinylspironolactone

Structural Information

Molecular Formula
C23H32O5S
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)C)O
InChI
InChI=1S/C23H32O5S/c1-21-8-4-13(24)12-16(21)19(26)20(29(3)27)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)28-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22-,23+,29+/m0/s1
InChIKey
DSLQBQANGUTBNA-YTVCVYBMSA-N
Compound name
(6S,7S,8R,9S,10R,13S,14S,17R)-6-hydroxy-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

0
References

0
Patents

420.19705 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.20433 196.3
[M+Na]+ 443.18627 202.5
[M-H]- 419.18977 201.7
[M+NH4]+ 438.23087 217.8
[M+K]+ 459.16021 198.5
[M+H-H2O]+ 403.19431 193.5
[M+HCOO]- 465.19525 198.2
[M+CH3COO]- 479.21090 204.4
[M+Na-2H]- 441.17172 194.4
[M]+ 420.19650 194.7
[M]- 420.19760 194.7
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.