Ethisterone (C21H28O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C

InChI

InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

InChIKey

CHNXZKVNWQUJIB-CEGNMAFCSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-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]+	313.216196	181.1
[M+Na]+	335.198138	192.8
[M-H]-	311.201644	183.8
[M+NH4]+	330.242743	203.7
[M+K]+	351.172078	178.3
[M+H-H2O]+	295.206180	170.2
[M+HCOO]-	357.207121	186.6
[M+CH3COO]-	371.222771	189.3
[M+Na-2H]-	333.183586	181.5
[M]+	312.20837142	170.2
[M]-	312.20946858	170.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.216196

181.1

[M+Na]+

335.198138

192.8

[M-H]-

311.201644

183.8

[M+NH4]+

330.242743

203.7

[M+K]+

351.172078

178.3

[M+H-H2O]+

295.206180

170.2

[M+HCOO]-

357.207121

186.6

[M+CH3COO]-

371.222771

189.3

[M+Na-2H]-

333.183586

181.5

[M]+

312.20837142

170.2

[M]-

312.20946858

170.2

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

Ethisterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe