6beta-hydroxy norethindrone (C20H26O3)

Structural Information

Molecular Formula

SMILES

CC12CCC3C4CCC(=O)C=C4C(CC3C1CCC2(C#C)O)O

InChI

InChI=1S/C20H26O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,10,13-15,17-18,22-23H,4-9,11H2,2H3

InChIKey

RONQVEAZNZIVHW-UHFFFAOYSA-N

Compound name

17-ethynyl-6,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-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]+	315.195476	180.1
[M+Na]+	337.177418	191.0
[M-H]-	313.180924	181.5
[M+NH4]+	332.222023	200.3
[M+K]+	353.151358	177.5
[M+H-H2O]+	297.185460	169.9
[M+HCOO]-	359.186401	184.5
[M+CH3COO]-	373.202051	187.8
[M+Na-2H]-	335.162866	179.4
[M]+	314.18765142	168.5
[M]-	314.18874858	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.195476

180.1

[M+Na]+

337.177418

191.0

[M-H]-

313.180924

181.5

[M+NH4]+

332.222023

200.3

[M+K]+

353.151358

177.5

[M+H-H2O]+

297.185460

169.9

[M+HCOO]-

359.186401

184.5

[M+CH3COO]-

373.202051

187.8

[M+Na-2H]-

335.162866

179.4

[M]+

314.18765142

168.5

[M]-

314.18874858

168.5

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

6beta-hydroxy norethindrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe