PubChemLite - Testosterone caproate (C25H38O3)

Structural Information

Molecular Formula

SMILES

CCCCCC(=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/c1-4-5-6-7-23(27)28-22-11-10-20-19-9-8-17-16-18(26)12-14-24(17,2)21(19)13-15-25(20,22)3/h16,19-22H,4-15H2,1-3H3/t19-,20-,21-,22-,24-,25-/m0/s1

InChIKey

WIGTZVOQGIFMAV-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] hexanoate

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	200.2
[M+Na]+	409.27132	207.9
[M+NH4]+	404.31592	211.4
[M+K]+	425.24526	197.9
[M-H]-	385.27482	202.0
[M+Na-2H]-	407.25677	200.9
[M]+	386.28155	201.9
[M]-	386.28265	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.28938

200.2

[M+Na]+

409.27132

207.9

[M+NH4]+

404.31592

211.4

[M+K]+

425.24526

197.9

[M-H]-

385.27482

202.0

[M+Na-2H]-

407.25677

200.9

[M]+

386.28155

201.9

[M]-

386.28265

201.9

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

Testosterone caproate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe