7alpha-sulfenic-spironolactone (C22H30O4S)

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)SO

InChI

InChI=1S/C22H30O4S/c1-20-7-3-14(23)11-13(20)12-17(27-25)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)26-22/h11,15-17,19,25H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20+,21+,22+/m0/s1

InChIKey

VUJBLXDJUZTUBQ-BIPXHUIRSA-N

Compound name

(7R,8R,9S,10S,13R,14S,17R)-7-hydroxysulfanyl-10,13-dimethylspiro[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]+	391.193776	190.9
[M+Na]+	413.175718	197.3
[M-H]-	389.179224	196.3
[M+NH4]+	408.220323	213.6
[M+K]+	429.149658	192.6
[M+H-H2O]+	373.183760	187.1
[M+HCOO]-	435.184701	194.0
[M+CH3COO]-	449.200351	199.3
[M+Na-2H]-	411.161166	190.0
[M]+	390.18595142	188.2
[M]-	390.18704858	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.193776

190.9

[M+Na]+

413.175718

197.3

[M-H]-

389.179224

196.3

[M+NH4]+

408.220323

213.6

[M+K]+

429.149658

192.6

[M+H-H2O]+

373.183760

187.1

[M+HCOO]-

435.184701

194.0

[M+CH3COO]-

449.200351

199.3

[M+Na-2H]-

411.161166

190.0

[M]+

390.18595142

188.2

[M]-

390.18704858

188.2

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

7alpha-sulfenic-spironolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe