CID 131770037

4,5-dihydro-drospirenone-3-sulfate

Structural Information

Molecular Formula
C24H34O5S
SMILES
C[C@]12CCC(CC1[C@@H]3C[C@@H]3C4C2CC[C@]5(C4[C@@H]6C[C@@H]6C57CCC(=O)O7)C)S(=O)(=O)O
InChI
InChI=1S/C24H34O5S/c1-22-6-3-12(30(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1
InChIKey
ZHIWICDXDMTIEM-AAQOLUSRSA-N
Compound name
(2S,4R,10S,14S,16S,18S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,2'-oxolane]-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.2127 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21998 178.4
[M+Na]+ 457.20192 188.3
[M+NH4]+ 452.24652 191.1
[M+K]+ 473.17586 183.6
[M-H]- 433.20542 193.6
[M+Na-2H]- 455.18737 184.8
[M]+ 434.21215 187.0
[M]- 434.21325 187.0
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.