4,5-dihydro-drospirenone-3-sulfate (C24H34O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.219976	196.5
[M+Na]+	457.201918	202.1
[M-H]-	433.205424	201.1
[M+NH4]+	452.246523	206.4
[M+K]+	473.175858	200.8
[M+H-H2O]+	417.209960	196.3
[M+HCOO]-	479.210901	190.6
[M+CH3COO]-	493.226551	201.3
[M+Na-2H]-	455.187366	196.4
[M]+	434.21215142	200.6
[M]-	434.21324858	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.219976

196.5

[M+Na]+

457.201918

202.1

[M-H]-

433.205424

201.1

[M+NH4]+

452.246523

206.4

[M+K]+

473.175858

200.8

[M+H-H2O]+

417.209960

196.3

[M+HCOO]-

479.210901

190.6

[M+CH3COO]-

493.226551

201.3

[M+Na-2H]-

455.187366

196.4

[M]+

434.21215142

200.6

[M]-

434.21324858

200.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4,5-dihydro-drospirenone-3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe