Metogest (C20H30O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O2/c1-19(2)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-20(17,3)18(19)22/h10,14-18,22H,4-9,11H2,1-3H3/t14-,15+,16+,17-,18-,20-/m0/s1

InChIKey

JYCITEUSLNKPHC-URNBORRASA-N

Compound name

(8R,9S,10R,13S,14S,17S)-17-hydroxy-13,16,16-trimethyl-1,2,6,7,8,9,10,11,12,14,15,17-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]+	303.231856	175.5
[M+Na]+	325.213798	181.5
[M-H]-	301.217304	178.9
[M+NH4]+	320.258403	198.9
[M+K]+	341.187738	175.4
[M+H-H2O]+	285.221840	169.7
[M+HCOO]-	347.222781	184.8
[M+CH3COO]-	361.238431	184.8
[M+Na-2H]-	323.199246	175.2
[M]+	302.22403142	168.7
[M]-	302.22512858	168.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.231856

175.5

[M+Na]+

325.213798

181.5

[M-H]-

301.217304

178.9

[M+NH4]+

320.258403

198.9

[M+K]+

341.187738

175.4

[M+H-H2O]+

285.221840

169.7

[M+HCOO]-

347.222781

184.8

[M+CH3COO]-

361.238431

184.8

[M+Na-2H]-

323.199246

175.2

[M]+

302.22403142

168.7

[M]-

302.22512858

168.7

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

Metogest

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe