2-hydroxydesogestrel (C22H30O2)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC(=C)C3[C@H](C1CCC2(C#C)O)CCC4=CCC(C[C@H]34)O

InChI

InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17(19(21)10-11-22(21,24)5-2)9-7-15-6-8-16(23)12-18(15)20/h2,6,16-20,23-24H,3-4,7-13H2,1H3/t16?,17-,18-,19?,20?,21-,22?/m0/s1

InChIKey

QIHOGMOPCFYMJU-MTRZUGBVSA-N

Compound name

(8S,10R,13S)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,17-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]+	327.231856	185.3
[M+Na]+	349.213798	195.6
[M-H]-	325.217304	186.4
[M+NH4]+	344.258403	205.1
[M+K]+	365.187738	181.0
[M+H-H2O]+	309.221840	174.9
[M+HCOO]-	371.222781	189.0
[M+CH3COO]-	385.238431	192.4
[M+Na-2H]-	347.199246	183.4
[M]+	326.22403142	172.9
[M]-	326.22512858	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.231856

185.3

[M+Na]+

349.213798

195.6

[M-H]-

325.217304

186.4

[M+NH4]+

344.258403

205.1

[M+K]+

365.187738

181.0

[M+H-H2O]+

309.221840

174.9

[M+HCOO]-

371.222781

189.0

[M+CH3COO]-

385.238431

192.4

[M+Na-2H]-

347.199246

183.4

[M]+

326.22403142

172.9

[M]-

326.22512858

172.9

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

2-hydroxydesogestrel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe