PubChemLite - Etonogestrel (C22H28O2)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34

InChI

InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

InChIKey

GCKFUYQCUCGESZ-BPIQYHPVSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[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]+	325.21620	183.7
[M+Na]+	347.19814	194.6
[M-H]-	323.20164	186.1
[M+NH4]+	342.24274	204.1
[M+K]+	363.17208	180.1
[M+H-H2O]+	307.20618	172.9
[M+HCOO]-	369.20712	188.9
[M+CH3COO]-	383.22277	191.4
[M+Na-2H]-	345.18359	182.2
[M]+	324.20837	172.2
[M]-	324.20947	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.21620

183.7

[M+Na]+

347.19814

194.6

[M-H]-

323.20164

186.1

[M+NH4]+

342.24274

204.1

[M+K]+

363.17208

180.1

[M+H-H2O]+

307.20618

172.9

[M+HCOO]-

369.20712

188.9

[M+CH3COO]-

383.22277

191.4

[M+Na-2H]-

345.18359

182.2

[M]+

324.20837

172.2

[M]-

324.20947

172.2

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

Etonogestrel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe