PubChemLite - Norgestrel (C21H28O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

WWYNJERNGUHSAO-XUDSTZEESA-N

Compound name

(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[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]+	313.21620	180.6
[M+Na]+	335.19814	190.9
[M-H]-	311.20164	182.8
[M+NH4]+	330.24274	201.3
[M+K]+	351.17208	177.0
[M+H-H2O]+	295.20618	169.5
[M+HCOO]-	357.20712	186.0
[M+CH3COO]-	371.22277	188.4
[M+Na-2H]-	333.18359	180.0
[M]+	312.20837	169.1
[M]-	312.20947	169.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.21620

180.6

[M+Na]+

335.19814

190.9

[M-H]-

311.20164

182.8

[M+NH4]+

330.24274

201.3

[M+K]+

351.17208

177.0

[M+H-H2O]+

295.20618

169.5

[M+HCOO]-

357.20712

186.0

[M+CH3COO]-

371.22277

188.4

[M+Na-2H]-

333.18359

180.0

[M]+

312.20837

169.1

[M]-

312.20947

169.1

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

Norgestrel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe