PubChemLite - 3beta-hydroxydesogestrel (C22H30O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H30O2/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/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1

InChIKey

ZMLDTNLDYRJTAZ-GDLCRWSOSA-N

Compound name

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

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]+	327.23186	181.1
[M+Na]+	349.21380	189.9
[M+NH4]+	344.25840	188.9
[M+K]+	365.18774	177.6
[M-H]-	325.21730	174.8
[M+Na-2H]-	347.19925	179.5
[M]+	326.22403	179.9
[M]-	326.22513	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.23186

181.1

[M+Na]+

349.21380

189.9

[M+NH4]+

344.25840

188.9

[M+K]+

365.18774

177.6

[M-H]-

325.21730

174.8

[M+Na-2H]-

347.19925

179.5

[M]+

326.22403

179.9

[M]-

326.22513

179.9

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

3beta-hydroxydesogestrel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe