PubChemLite - 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]+	313.21620	176.2
[M+Na]+	335.19814	185.4
[M+NH4]+	330.24274	185.6
[M+K]+	351.17208	171.6
[M-H]-	311.20164	170.4
[M+Na-2H]-	333.18359	176.9
[M]+	312.20837	175.4
[M]-	312.20947	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.21620

176.2

[M+Na]+

335.19814

185.4

[M+NH4]+

330.24274

185.6

[M+K]+

351.17208

171.6

[M-H]-

311.20164

170.4

[M+Na-2H]-

333.18359

176.9

[M]+

312.20837

175.4

[M]-

312.20947

175.4

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