7alpha-sulfinic-spironolactone (C22H30O5S)

Structural Information

Molecular Formula

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

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]+	407.188676	193.3
[M+Na]+	429.170618	199.2
[M-H]-	405.174124	198.6
[M+NH4]+	424.215223	215.1
[M+K]+	445.144558	195.3
[M+H-H2O]+	389.178660	190.1
[M+HCOO]-	451.179601	195.6
[M+CH3COO]-	465.195251	201.4
[M+Na-2H]-	427.156066	192.1
[M]+	406.18085142	190.9
[M]-	406.18194858	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.188676

193.3

[M+Na]+

429.170618

199.2

[M-H]-

405.174124

198.6

[M+NH4]+

424.215223

215.1

[M+K]+

445.144558

195.3

[M+H-H2O]+

389.178660

190.1

[M+HCOO]-

451.179601

195.6

[M+CH3COO]-

465.195251

201.4

[M+Na-2H]-

427.156066

192.1

[M]+

406.18085142

190.9

[M]-

406.18194858

190.9

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

7alpha-sulfinic-spironolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe