Norethindrone acetate 3-ethyl ether (C24H32O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CC[C@]4(C#C)OC(=O)C)C

InChI

InChI=1S/C24H32O3/c1-5-24(27-16(3)25)14-12-22-21-9-7-17-15-18(26-6-2)8-10-19(17)20(21)11-13-23(22,24)4/h1,7,15,19-22H,6,8-14H2,2-4H3/t19-,20+,21+,22-,23-,24-/m0/s1

InChIKey

BKNXOKQXQDHUJC-ZUYVPRDGSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-3-ethoxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

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]+	369.242416	194.2
[M+Na]+	391.224358	203.9
[M-H]-	367.227864	197.1
[M+NH4]+	386.268963	213.2
[M+K]+	407.198298	191.3
[M+H-H2O]+	351.232400	182.3
[M+HCOO]-	413.233341	200.4
[M+CH3COO]-	427.248991	201.5
[M+Na-2H]-	389.209806	192.5
[M]+	368.23459142	186.9
[M]-	368.23568858	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.242416

194.2

[M+Na]+

391.224358

203.9

[M-H]-

367.227864

197.1

[M+NH4]+

386.268963

213.2

[M+K]+

407.198298

191.3

[M+H-H2O]+

351.232400

182.3

[M+HCOO]-

413.233341

200.4

[M+CH3COO]-

427.248991

201.5

[M+Na-2H]-

389.209806

192.5

[M]+

368.23459142

186.9

[M]-

368.23568858

186.9

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

Norethindrone acetate 3-ethyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe