Testosterone valerate (C24H36O3)

Structural Information

Molecular Formula

SMILES

CCCCC(=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/C24H36O3/c1-4-5-6-22(26)27-21-10-9-19-18-8-7-16-15-17(25)11-13-23(16,2)20(18)12-14-24(19,21)3/h15,18-21H,4-14H2,1-3H3/t18-,19-,20-,21-,23-,24-/m0/s1

InChIKey

UCNQPYVHDCHENM-CGRIZKAYSA-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] pentanoate

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]+	373.273726	195.4
[M+Na]+	395.255668	198.9
[M-H]-	371.259174	198.8
[M+NH4]+	390.300273	216.0
[M+K]+	411.229608	193.4
[M+H-H2O]+	355.263710	188.4
[M+HCOO]-	417.264651	204.0
[M+CH3COO]-	431.280301	220.2
[M+Na-2H]-	393.241116	193.1
[M]+	372.26590142	191.2
[M]-	372.26699858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.273726

195.4

[M+Na]+

395.255668

198.9

[M-H]-

371.259174

198.8

[M+NH4]+

390.300273

216.0

[M+K]+

411.229608

193.4

[M+H-H2O]+

355.263710

188.4

[M+HCOO]-

417.264651

204.0

[M+CH3COO]-

431.280301

220.2

[M+Na-2H]-

393.241116

193.1

[M]+

372.26590142

191.2

[M]-

372.26699858

191.2

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

Testosterone valerate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe