PubChemLite - Hydroxydione (C21H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C

InChI

InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1

InChIKey

USPYDUPOCUYHQL-VEVMSBRDSA-N

Compound name

(5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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	184.3
[M+Na]+	355.22436	191.4
[M+NH4]+	350.26896	195.8
[M+K]+	371.19830	182.9
[M-H]-	331.22786	185.6
[M+Na-2H]-	353.20981	184.7
[M]+	332.23459	185.7
[M]-	332.23569	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

184.3

[M+Na]+

355.22436

191.4

[M+NH4]+

350.26896

195.8

[M+K]+

371.19830

182.9

[M-H]-

331.22786

185.6

[M+Na-2H]-

353.20981

184.7

[M]+

332.23459

185.7

[M]-

332.23569

185.7

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

Hydroxydione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe