19-hydroxy-11-deoxycorticosterone (C21H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34CO

InChI

InChI=1S/C21H30O4/c1-20-8-7-17-15(16(20)4-5-18(20)19(25)11-22)3-2-13-10-14(24)6-9-21(13,17)12-23/h10,15-18,22-23H,2-9,11-12H2,1H3/t15?,16?,17?,18-,20+,21-/m1/s1

InChIKey

LFISWQXWWGJHBL-RJPFGDFGSA-N

Compound name

(10S,13S,17S)-17-(2-hydroxyacetyl)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	347.221696	185.4
[M+Na]+	369.203638	189.3
[M-H]-	345.207144	186.7
[M+NH4]+	364.248243	205.6
[M+K]+	385.177578	183.6
[M+H-H2O]+	329.211680	179.8
[M+HCOO]-	391.212621	192.2
[M+CH3COO]-	405.228271	209.7
[M+Na-2H]-	367.189086	184.4
[M]+	346.21387142	178.6
[M]-	346.21496858	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.221696

185.4

[M+Na]+

369.203638

189.3

[M-H]-

345.207144

186.7

[M+NH4]+

364.248243

205.6

[M+K]+

385.177578

183.6

[M+H-H2O]+

329.211680

179.8

[M+HCOO]-

391.212621

192.2

[M+CH3COO]-

405.228271

209.7

[M+Na-2H]-

367.189086

184.4

[M]+

346.21387142

178.6

[M]-

346.21496858

178.6

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

19-hydroxy-11-deoxycorticosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe