6,7-dehydro norethindrone acetate (C22H26O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@H]34)C)C#C

InChI

InChI=1S/C22H26O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,5,7,13,17-20H,6,8-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1

InChIKey

DQSVONCNGQQILU-ZCPXKWAGSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[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]+	339.195476	186.5
[M+Na]+	361.177418	197.3
[M-H]-	337.180924	189.9
[M+NH4]+	356.222023	206.6
[M+K]+	377.151358	184.5
[M+H-H2O]+	321.185460	175.0
[M+HCOO]-	383.186401	193.5
[M+CH3COO]-	397.202051	194.6
[M+Na-2H]-	359.162866	185.7
[M]+	338.18765142	178.1
[M]-	338.18874858	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.195476

186.5

[M+Na]+

361.177418

197.3

[M-H]-

337.180924

189.9

[M+NH4]+

356.222023

206.6

[M+K]+

377.151358

184.5

[M+H-H2O]+

321.185460

175.0

[M+HCOO]-

383.186401

193.5

[M+CH3COO]-

397.202051

194.6

[M+Na-2H]-

359.162866

185.7

[M]+

338.18765142

178.1

[M]-

338.18874858

178.1

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

6,7-dehydro norethindrone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe