PubChemLite - Testosterone hexahydrobenzoate (C26H38O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4CCCCC4)CCC5=CC(=O)CC[C@]35C

InChI

InChI=1S/C26H38O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h16-17,20-23H,3-15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1

InChIKey

YKNXICSCSYLTHK-IXKNJLPQSA-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] cyclohexanecarboxylate

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]+	399.28938	202.6
[M+Na]+	421.27132	203.4
[M-H]-	397.27482	207.9
[M+NH4]+	416.31592	221.0
[M+K]+	437.24526	197.5
[M+H-H2O]+	381.27936	193.5
[M+HCOO]-	443.28030	207.4
[M+CH3COO]-	457.29595	208.3
[M+Na-2H]-	419.25677	197.7
[M]+	398.28155	192.0
[M]-	398.28265	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.28938

202.6

[M+Na]+

421.27132

203.4

[M-H]-

397.27482

207.9

[M+NH4]+

416.31592

221.0

[M+K]+

437.24526

197.5

[M+H-H2O]+

381.27936

193.5

[M+HCOO]-

443.28030

207.4

[M+CH3COO]-

457.29595

208.3

[M+Na-2H]-

419.25677

197.7

[M]+

398.28155

192.0

[M]-

398.28265

192.0

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

Testosterone hexahydrobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe