11-hydroxypregnane-3,20-dione # (C21H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)O)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/h13,15-19,24H,4-11H2,1-3H3/t13-,15-,16+,17-,18-,19+,20-,21+/m0/s1

InChIKey

XHCCPSKYYJBSAA-HFLNPCQSSA-N

Compound name

(5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-11-hydroxy-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]+	333.242416	182.8
[M+Na]+	355.224358	187.1
[M-H]-	331.227864	185.4
[M+NH4]+	350.268963	204.6
[M+K]+	371.198298	181.6
[M+H-H2O]+	315.232400	177.4
[M+HCOO]-	377.233341	189.5
[M+CH3COO]-	391.248991	211.5
[M+Na-2H]-	353.209806	180.3
[M]+	332.23459142	175.1
[M]-	332.23568858	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.242416

182.8

[M+Na]+

355.224358

187.1

[M-H]-

331.227864

185.4

[M+NH4]+

350.268963

204.6

[M+K]+

371.198298

181.6

[M+H-H2O]+

315.232400

177.4

[M+HCOO]-

377.233341

189.5

[M+CH3COO]-

391.248991

211.5

[M+Na-2H]-

353.209806

180.3

[M]+

332.23459142

175.1

[M]-

332.23568858

175.1

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

11-hydroxypregnane-3,20-dione #

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe