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	183.5
[M+Na]+	350.20904	192.9
[M-H]-	326.21254	185.4
[M+NH4]+	345.25364	203.3
[M+K]+	366.18298	179.4
[M+H-H2O]+	310.21708	172.3
[M+HCOO]-	372.21802	189.7
[M+CH3COO]-	386.23367	190.7
[M+Na-2H]-	348.19449	183.6
[M]+	327.21927	171.4
[M]-	327.22037	171.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.22710

183.5

[M+Na]+

350.20904

192.9

[M-H]-

326.21254

185.4

[M+NH4]+

345.25364

203.3

[M+K]+

366.18298

179.4

[M+H-H2O]+

310.21708

172.3

[M+HCOO]-

372.21802

189.7

[M+CH3COO]-

386.23367

190.7

[M+Na-2H]-

348.19449

183.6

[M]+

327.21927

171.4

[M]-

327.22037

171.4

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