Ganaxolone (C22H36O2)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@](C4)(C)O)C)C

InChI

InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1

InChIKey

PGTVWKLGGCQMBR-FLBATMFCSA-N

Compound name

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

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]+	333.278826	186.0
[M+Na]+	355.260768	190.1
[M-H]-	331.264274	188.4
[M+NH4]+	350.305373	209.7
[M+K]+	371.234708	184.3
[M+H-H2O]+	315.268810	180.1
[M+HCOO]-	377.269751	192.0
[M+CH3COO]-	391.285401	193.8
[M+Na-2H]-	353.246216	184.2
[M]+	332.27100142	177.9
[M]-	332.27209858	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.278826

186.0

[M+Na]+

355.260768

190.1

[M-H]-

331.264274

188.4

[M+NH4]+

350.305373

209.7

[M+K]+

371.234708

184.3

[M+H-H2O]+

315.268810

180.1

[M+HCOO]-

377.269751

192.0

[M+CH3COO]-

391.285401

193.8

[M+Na-2H]-

353.246216

184.2

[M]+

332.27100142

177.9

[M]-

332.27209858

177.9

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

Ganaxolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe