Dimethisterone (C23H32O2)

Structural Information

Molecular Formula

SMILES

CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O

InChI

InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1

InChIKey

LVHOURKCKUYIGK-RGUJTQARSA-N

Compound name

(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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]+	341.247506	187.7
[M+Na]+	363.229448	199.4
[M-H]-	339.232954	190.4
[M+NH4]+	358.274053	209.6
[M+K]+	379.203388	184.7
[M+H-H2O]+	323.237490	177.0
[M+HCOO]-	385.238431	192.6
[M+CH3COO]-	399.254081	195.5
[M+Na-2H]-	361.214896	186.9
[M]+	340.23968142	177.7
[M]-	340.24077858	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.247506

187.7

[M+Na]+

363.229448

199.4

[M-H]-

339.232954

190.4

[M+NH4]+

358.274053

209.6

[M+K]+

379.203388

184.7

[M+H-H2O]+

323.237490

177.0

[M+HCOO]-

385.238431

192.6

[M+CH3COO]-

399.254081

195.5

[M+Na-2H]-

361.214896

186.9

[M]+

340.23968142

177.7

[M]-

340.24077858

177.7

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

Dimethisterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe