7alpha-thiospironolactone (C22H30O3S)

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

InChI

InChI=1S/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20+,21+,22+/m0/s1

InChIKey

NZCDWYJROUPYPT-BIPXHUIRSA-N

Compound name

(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

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]+	375.198836	187.9
[M+Na]+	397.180778	195.0
[M-H]-	373.184284	194.8
[M+NH4]+	392.225383	212.1
[M+K]+	413.154718	190.4
[M+H-H2O]+	357.188820	183.5
[M+HCOO]-	419.189761	192.4
[M+CH3COO]-	433.205411	197.2
[M+Na-2H]-	395.166226	186.6
[M]+	374.19101142	185.3
[M]-	374.19210858	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.198836

187.9

[M+Na]+

397.180778

195.0

[M-H]-

373.184284

194.8

[M+NH4]+

392.225383

212.1

[M+K]+

413.154718

190.4

[M+H-H2O]+

357.188820

183.5

[M+HCOO]-

419.189761

192.4

[M+CH3COO]-

433.205411

197.2

[M+Na-2H]-

395.166226

186.6

[M]+

374.19101142

185.3

[M]-

374.19210858

185.3

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

7alpha-thiospironolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe