PubChemLite - Desogestrel delta 3-isomer (C22H30O)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC(=C)[C@@H]3[C@H]4CCC=C[C@@H]4CC[C@H]3[C@@H]1CC[C@]2(C#C)O

InChI

InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,6,8,16-20,23H,3-4,7,9-14H2,1H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1

InChIKey

RSMGIILCLKIXNG-JASYKLOUSA-N

Compound name

(5S,8S,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,5,6,7,8,9,10,12,14,15,16-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]+	311.23696	182.0
[M+Na]+	333.21890	192.0
[M-H]-	309.22240	184.0
[M+NH4]+	328.26350	202.8
[M+K]+	349.19284	177.2
[M+H-H2O]+	293.22694	170.7
[M+HCOO]-	355.22788	186.9
[M+CH3COO]-	369.24353	189.4
[M+Na-2H]-	331.20435	180.6
[M]+	310.22913	169.3
[M]-	310.23023	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.23696

182.0

[M+Na]+

333.21890

192.0

[M-H]-

309.22240

184.0

[M+NH4]+

328.26350

202.8

[M+K]+

349.19284

177.2

[M+H-H2O]+

293.22694

170.7

[M+HCOO]-

355.22788

186.9

[M+CH3COO]-

369.24353

189.4

[M+Na-2H]-

331.20435

180.6

[M]+

310.22913

169.3

[M]-

310.23023

169.3

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

Desogestrel delta 3-isomer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe