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	199.8
[M+Na]+	409.27132	202.8
[M-H]-	385.27482	203.0
[M+NH4]+	404.31592	219.8
[M+K]+	425.24526	197.1
[M+H-H2O]+	369.27936	192.7
[M+HCOO]-	431.28030	208.1
[M+CH3COO]-	445.29595	223.1
[M+Na-2H]-	407.25677	196.9
[M]+	386.28155	195.9
[M]-	386.28265	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.28938

199.8

[M+Na]+

409.27132

202.8

[M-H]-

385.27482

203.0

[M+NH4]+

404.31592

219.8

[M+K]+

425.24526

197.1

[M+H-H2O]+

369.27936

192.7

[M+HCOO]-

431.28030

208.1

[M+CH3COO]-

445.29595

223.1

[M+Na-2H]-

407.25677

196.9

[M]+

386.28155

195.9

[M]-

386.28265

195.9

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