PubChemLite - Norgestrienone (C20H22O2)

Structural Information

Molecular Formula

SMILES

C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O

InChI

InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3/t17-,18+,19+,20+/m1/s1

InChIKey

GVDMJXQHPUYPHP-FYQPLNBISA-N

Compound name

(8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[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]+	295.16928	171.8
[M+Na]+	317.15122	182.9
[M+NH4]+	312.19582	180.4
[M+K]+	333.12516	170.1
[M-H]-	293.15472	166.5
[M+Na-2H]-	315.13667	173.0
[M]+	294.16145	171.4
[M]-	294.16255	171.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

295.16928

171.8

[M+Na]+

317.15122

182.9

[M+NH4]+

312.19582

180.4

[M+K]+

333.12516

170.1

[M-H]-

293.15472

166.5

[M+Na-2H]-

315.13667

173.0

[M]+

294.16145

171.4

[M]-

294.16255

171.4

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

Norgestrienone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe