Medrysone (C22H32O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C

InChI

InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1

InChIKey

GZENKSODFLBBHQ-ILSZZQPISA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-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]+	345.242416	184.8
[M+Na]+	367.224358	190.5
[M-H]-	343.227864	188.0
[M+NH4]+	362.268963	206.5
[M+K]+	383.198298	184.8
[M+H-H2O]+	327.232400	179.5
[M+HCOO]-	389.233341	192.5
[M+CH3COO]-	403.248991	215.3
[M+Na-2H]-	365.209806	182.3
[M]+	344.23459142	179.3
[M]-	344.23568858	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

184.8

[M+Na]+

367.224358

190.5

[M-H]-

343.227864

188.0

[M+NH4]+

362.268963

206.5

[M+K]+

383.198298

184.8

[M+H-H2O]+

327.232400

179.5

[M+HCOO]-

389.233341

192.5

[M+CH3COO]-

403.248991

215.3

[M+Na-2H]-

365.209806

182.3

[M]+

344.23459142

179.3

[M]-

344.23568858

179.3

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

Medrysone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe