CID 169502156

7alpha-sulfonic-spironolactone

Structural Information

Molecular Formula
C22H30O6S
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)O
InChI
InChI=1S/C22H30O6S/c1-20-7-3-14(23)11-13(20)12-17(29(25,26)27)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)28-22/h11,15-17,19H,3-10,12H2,1-2H3,(H,25,26,27)/t15-,16-,17+,19+,20+,21+,22+/m0/s1
InChIKey
UGRKVKMCEPJXAB-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-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.1763 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18358 196.0
[M+Na]+ 445.16552 202.4
[M-H]- 421.16902 201.2
[M+NH4]+ 440.21012 217.1
[M+K]+ 461.13946 198.9
[M+H-H2O]+ 405.17356 193.6
[M+HCOO]- 467.17450 198.1
[M+CH3COO]- 481.19015 204.2
[M+Na-2H]- 443.15097 198.3
[M]+ 422.17575 194.7
[M]- 422.17685 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.