PubChemLite - Testosterone isocaproate (C25H38O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1

InChIKey

PPYHLSBUTAPNGT-BKWLFHPQSA-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] 4-methylpentanoate

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]+	387.28938	199.4
[M+Na]+	409.27132	206.8
[M+NH4]+	404.31592	210.5
[M+K]+	425.24526	197.6
[M-H]-	385.27482	201.1
[M+Na-2H]-	407.25677	199.9
[M]+	386.28155	201.0
[M]-	386.28265	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.28938

199.4

[M+Na]+

409.27132

206.8

[M+NH4]+

404.31592

210.5

[M+K]+

425.24526

197.6

[M-H]-

385.27482

201.1

[M+Na-2H]-

407.25677

199.9

[M]+

386.28155

201.0

[M]-

386.28265

201.0

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

Testosterone isocaproate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe