7alpha-methylsulfinyl-spironolactone (C23H32O4S)

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)C

InChI

InChI=1S/C23H32O4S/c1-21-8-4-15(24)12-14(21)13-18(28(3)26)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)27-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+,28+/m0/s1

InChIKey

ADVFYBFTUKGFGC-VFNMIDLOSA-N

Compound name

(7R,8R,9S,10R,13S,14S,17R)-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]+	405.209396	194.6
[M+Na]+	427.191338	200.7
[M-H]-	403.194844	201.1
[M+NH4]+	422.235943	217.2
[M+K]+	443.165278	196.7
[M+H-H2O]+	387.199380	190.7
[M+HCOO]-	449.200321	197.9
[M+CH3COO]-	463.215971	203.1
[M+Na-2H]-	425.176786	192.5
[M]+	404.20157142	192.5
[M]-	404.20266858	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.209396

194.6

[M+Na]+

427.191338

200.7

[M-H]-

403.194844

201.1

[M+NH4]+

422.235943

217.2

[M+K]+

443.165278

196.7

[M+H-H2O]+

387.199380

190.7

[M+HCOO]-

449.200321

197.9

[M+CH3COO]-

463.215971

203.1

[M+Na-2H]-

425.176786

192.5

[M]+

404.20157142

192.5

[M]-

404.20266858

192.5

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

7alpha-methylsulfinyl-spironolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe