Mesabolone (C26H40O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC4(CCCCC4)OC)CC[C@@H]5[C@@]3(C=CC(=O)C5)C

InChI

InChI=1S/C26H40O3/c1-24-15-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)16-12-22(20)24)29-26(28-3)13-5-4-6-14-26/h11,15,18,20-23H,4-10,12-14,16-17H2,1-3H3/t18-,20-,21-,22-,23-,24-,25-/m0/s1

InChIKey

AGGYYWICUTUTCC-NMTVEPIMSA-N

Compound name

(5S,8R,9S,10R,13S,14S,17S)-17-(1-methoxycyclohexyl)oxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-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]+	401.305036	203.8
[M+Na]+	423.286978	205.8
[M-H]-	399.290484	209.3
[M+NH4]+	418.331583	224.2
[M+K]+	439.260918	200.0
[M+H-H2O]+	383.295020	194.0
[M+HCOO]-	445.295961	209.4
[M+CH3COO]-	459.311611	209.9
[M+Na-2H]-	421.272426	200.9
[M]+	400.29721142	195.0
[M]-	400.29830858	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.305036

203.8

[M+Na]+

423.286978

205.8

[M-H]-

399.290484

209.3

[M+NH4]+

418.331583

224.2

[M+K]+

439.260918

200.0

[M+H-H2O]+

383.295020

194.0

[M+HCOO]-

445.295961

209.4

[M+CH3COO]-

459.311611

209.9

[M+Na-2H]-

421.272426

200.9

[M]+

400.29721142

195.0

[M]-

400.29830858

195.0

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

Mesabolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe