6-oxo norethindrone acetate (C22H26O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@H]34)C)C#C

InChI

InChI=1S/C22H26O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19H,5-10,12H2,2-3H3/t15-,16-,17-,19+,21+,22+/m1/s1

InChIKey

VWZKIXMSPWEBCV-KYPKCDLESA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3,6-dioxo-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]+	355.190376	187.5
[M+Na]+	377.172318	198.3
[M-H]-	353.175824	190.9
[M+NH4]+	372.216923	207.1
[M+K]+	393.146258	185.9
[M+H-H2O]+	337.180360	176.6
[M+HCOO]-	399.181301	193.5
[M+CH3COO]-	413.196951	220.0
[M+Na-2H]-	375.157766	185.9
[M]+	354.18255142	179.0
[M]-	354.18364858	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.190376

187.5

[M+Na]+

377.172318

198.3

[M-H]-

353.175824

190.9

[M+NH4]+

372.216923

207.1

[M+K]+

393.146258

185.9

[M+H-H2O]+

337.180360

176.6

[M+HCOO]-

399.181301

193.5

[M+CH3COO]-

413.196951

220.0

[M+Na-2H]-

375.157766

185.9

[M]+

354.18255142

179.0

[M]-

354.18364858

179.0

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

6-oxo norethindrone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe