PubChemLite - Norelgestromin (C21H29NO2)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=NO)CC[C@H]34

InChI

InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

ISHXLNHNDMZNMC-XUDSTZEESA-N

Compound name

(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

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]+	328.22710	182.8
[M+Na]+	350.20904	190.8
[M+NH4]+	345.25364	190.5
[M+K]+	366.18298	178.4
[M-H]-	326.21254	177.1
[M+Na-2H]-	348.19449	181.7
[M]+	327.21927	181.5
[M]-	327.22037	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.22710

182.8

[M+Na]+

350.20904

190.8

[M+NH4]+

345.25364

190.5

[M+K]+

366.18298

178.4

[M-H]-

326.21254

177.1

[M+Na-2H]-

348.19449

181.7

[M]+

327.21927

181.5

[M]-

327.22037

181.5

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

Norelgestromin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe