CID 169502205

7alpha-sulfinic-spironolactone

Structural Information

Molecular Formula
C22H30O5S
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(=O)O
InChI
InChI=1S/C22H30O5S/c1-20-7-3-14(23)11-13(20)12-17(28(25)26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)27-22/h11,15-17,19H,3-10,12H2,1-2H3,(H,25,26)/t15-,16-,17+,19+,20+,21+,22+/m0/s1
InChIKey
WUHQWXQWZZPHEE-BIPXHUIRSA-N
Compound name
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.1814 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18868 193.3
[M+Na]+ 429.17062 199.2
[M-H]- 405.17412 198.6
[M+NH4]+ 424.21522 215.1
[M+K]+ 445.14456 195.3
[M+H-H2O]+ 389.17866 190.1
[M+HCOO]- 451.17960 195.6
[M+CH3COO]- 465.19525 201.4
[M+Na-2H]- 427.15607 192.1
[M]+ 406.18085 190.9
[M]- 406.18195 190.9
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.