PubChemLite - Testosterone 3-cyclohexylpropionate (C28H42O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCCC4)CCC5=CC(=O)CC[C@]35C

InChI

InChI=1S/C28H42O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h18-19,22-25H,3-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1

InChIKey

HFFZTSFKTLANED-FEZCWRLCSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclohexylpropanoate

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]+	427.32068	211.1
[M+Na]+	449.30262	210.9
[M-H]-	425.30612	215.9
[M+NH4]+	444.34722	228.4
[M+K]+	465.27656	204.7
[M+H-H2O]+	409.31066	201.7
[M+HCOO]-	471.31160	215.1
[M+CH3COO]-	485.32725	215.9
[M+Na-2H]-	447.28807	205.2
[M]+	426.31285	201.0
[M]-	426.31395	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.32068

211.1

[M+Na]+

449.30262

210.9

[M-H]-

425.30612

215.9

[M+NH4]+

444.34722

228.4

[M+K]+

465.27656

204.7

[M+H-H2O]+

409.31066

201.7

[M+HCOO]-

471.31160

215.1

[M+CH3COO]-

485.32725

215.9

[M+Na-2H]-

447.28807

205.2

[M]+

426.31285

201.0

[M]-

426.31395

201.0

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

Testosterone 3-cyclohexylpropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe