PubChemLite - Mibolerone (C20H30O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O

InChI

InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1

InChIKey

PTQMMNYJKCSPET-OMHQDGTGSA-N

Compound name

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-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]+	303.23186	175.8
[M+Na]+	325.21380	185.4
[M+NH4]+	320.25840	188.6
[M+K]+	341.18774	175.8
[M-H]-	301.21730	178.5
[M+Na-2H]-	323.19925	178.0
[M]+	302.22403	178.2
[M]-	302.22513	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

175.8

[M+Na]+

325.21380

185.4

[M+NH4]+

320.25840

188.6

[M+K]+

341.18774

175.8

[M-H]-

301.21730

178.5

[M+Na-2H]-

323.19925

178.0

[M]+

302.22403

178.2

[M]-

302.22513

178.2

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

Mibolerone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe