21-hydroxy-5b-pregnane-3,11,20-trione (C21H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4C(=O)CO)C

InChI

InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16?,19-,20+,21+/m1/s1

InChIKey

ZDUVZJUTJOBJHS-HNEBDTNWSA-N

Compound name

(5R,8S,9S,10S,13S,14S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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]+	347.221696	184.1
[M+Na]+	369.203638	188.5
[M-H]-	345.207144	186.6
[M+NH4]+	364.248243	205.1
[M+K]+	385.177578	183.1
[M+H-H2O]+	329.211680	178.7
[M+HCOO]-	391.212621	191.1
[M+CH3COO]-	405.228271	213.0
[M+Na-2H]-	367.189086	182.1
[M]+	346.21387142	177.2
[M]-	346.21496858	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.221696

184.1

[M+Na]+

369.203638

188.5

[M-H]-

345.207144

186.6

[M+NH4]+

364.248243

205.1

[M+K]+

385.177578

183.1

[M+H-H2O]+

329.211680

178.7

[M+HCOO]-

391.212621

191.1

[M+CH3COO]-

405.228271

213.0

[M+Na-2H]-

367.189086

182.1

[M]+

346.21387142

177.2

[M]-

346.21496858

177.2

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

21-hydroxy-5b-pregnane-3,11,20-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe