7alpha-sulfonic-spironolactone (C22H30O6S)

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)O

InChI

InChI=1S/C22H30O6S/c1-20-7-3-14(23)11-13(20)12-17(29(25,26)27)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)28-22/h11,15-17,19H,3-10,12H2,1-2H3,(H,25,26,27)/t15-,16-,17+,19+,20+,21+,22+/m0/s1

InChIKey

UGRKVKMCEPJXAB-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-sulfonic 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]+	423.183576	196.0
[M+Na]+	445.165518	202.4
[M-H]-	421.169024	201.2
[M+NH4]+	440.210123	217.1
[M+K]+	461.139458	198.9
[M+H-H2O]+	405.173560	193.6
[M+HCOO]-	467.174501	198.1
[M+CH3COO]-	481.190151	204.2
[M+Na-2H]-	443.150966	198.3
[M]+	422.17575142	194.7
[M]-	422.17684858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.183576

196.0

[M+Na]+

445.165518

202.4

[M-H]-

421.169024

201.2

[M+NH4]+

440.210123

217.1

[M+K]+

461.139458

198.9

[M+H-H2O]+

405.173560

193.6

[M+HCOO]-

467.174501

198.1

[M+CH3COO]-

481.190151

204.2

[M+Na-2H]-

443.150966

198.3

[M]+

422.17575142

194.7

[M]-

422.17684858

194.7

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

7alpha-sulfonic-spironolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe