6beta-hydroxy-7alpha-thiomethyl-sulfinylspironolactone (C23H32O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1[C@@H]([C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)[S@](=O)C)O

InChI

InChI=1S/C23H32O5S/c1-21-8-4-13(24)12-16(21)19(26)20(29(3)27)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)28-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22-,23+,29+/m0/s1

InChIKey

DSLQBQANGUTBNA-YTVCVYBMSA-N

Compound name

(6S,7S,8R,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-7-[(R)-methylsulfinyl]spiro[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]+	421.204326	196.3
[M+Na]+	443.186268	202.5
[M-H]-	419.189774	201.7
[M+NH4]+	438.230873	217.8
[M+K]+	459.160208	198.5
[M+H-H2O]+	403.194310	193.5
[M+HCOO]-	465.195251	198.2
[M+CH3COO]-	479.210901	204.4
[M+Na-2H]-	441.171716	194.4
[M]+	420.19650142	194.7
[M]-	420.19759858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.204326

196.3

[M+Na]+

443.186268

202.5

[M-H]-

419.189774

201.7

[M+NH4]+

438.230873

217.8

[M+K]+

459.160208

198.5

[M+H-H2O]+

403.194310

193.5

[M+HCOO]-

465.195251

198.2

[M+CH3COO]-

479.210901

204.4

[M+Na-2H]-

441.171716

194.4

[M]+

420.19650142

194.7

[M]-

420.19759858

194.7

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

6beta-hydroxy-7alpha-thiomethyl-sulfinylspironolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe