PubChemLite - Alphaxalone (C21H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1

InChIKey

DUHUCHOQIDJXAT-OLVMNOGESA-N

Compound name

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

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]+	333.24242	182.8
[M+Na]+	355.22436	187.1
[M-H]-	331.22786	185.4
[M+NH4]+	350.26896	204.6
[M+K]+	371.19830	181.6
[M+H-H2O]+	315.23240	177.4
[M+HCOO]-	377.23334	189.5
[M+CH3COO]-	391.24899	211.5
[M+Na-2H]-	353.20981	180.3
[M]+	332.23459	175.1
[M]-	332.23569	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

182.8

[M+Na]+

355.22436

187.1

[M-H]-

331.22786

185.4

[M+NH4]+

350.26896

204.6

[M+K]+

371.19830

181.6

[M+H-H2O]+

315.23240

177.4

[M+HCOO]-

377.23334

189.5

[M+CH3COO]-

391.24899

211.5

[M+Na-2H]-

353.20981

180.3

[M]+

332.23459

175.1

[M]-

332.23569

175.1

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

Alphaxalone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe