CID 169502192

7alpha-sulfenic-spironolactone

Structural Information

Molecular Formula
C22H30O4S
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)SO
InChI
InChI=1S/C22H30O4S/c1-20-7-3-14(23)11-13(20)12-17(27-25)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)26-22/h11,15-17,19,25H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20+,21+,22+/m0/s1
InChIKey
VUJBLXDJUZTUBQ-BIPXHUIRSA-N
Compound name
(7R,8R,9S,10S,13R,14S,17R)-7-hydroxysulfanyl-10,13-dimethylspiro[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
1
Annotation Hits

0
References

0
Patents

390.1865 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19378 191.5
[M+Na]+ 413.17572 198.2
[M+NH4]+ 408.22032 204.5
[M+K]+ 429.14966 188.4
[M-H]- 389.17922 194.6
[M+Na-2H]- 411.16117 193.3
[M]+ 390.18595 194.1
[M]- 390.18705 194.1
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.