PubChemLite - Golexanolone (C21H31NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC/C4=N\O)C)(C#C)O

InChI

InChI=1S/C21H31NO2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22-24)20(16,3)10-9-17(15)19/h1,14-17,23-24H,5-13H2,2-3H3/b22-18+/t14-,15-,16-,17-,19-,20-,21-/m0/s1

InChIKey

FFIBGVYTWNPLPN-BZLGYYABSA-N

Compound name

(3S,5S,8R,9S,10S,13S,14S,17E)-3-ethynyl-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	330.24275	184.2
[M+Na]+	352.22469	194.1
[M-H]-	328.22819	186.2
[M+NH4]+	347.26929	205.8
[M+K]+	368.19863	180.1
[M+H-H2O]+	312.23273	173.4
[M+HCOO]-	374.23367	189.1
[M+CH3COO]-	388.24932	191.4
[M+Na-2H]-	350.21014	184.5
[M]+	329.23492	171.4
[M]-	329.23602	171.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.24275

184.2

[M+Na]+

352.22469

194.1

[M-H]-

328.22819

186.2

[M+NH4]+

347.26929

205.8

[M+K]+

368.19863

180.1

[M+H-H2O]+

312.23273

173.4

[M+HCOO]-

374.23367

189.1

[M+CH3COO]-

388.24932

191.4

[M+Na-2H]-

350.21014

184.5

[M]+

329.23492

171.4

[M]-

329.23602

171.4

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

Golexanolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe