PubChemLite - Testosterone phenylpropionate (C28H36O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C

InChI

InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1

InChIKey

HHSXYDOROIURIP-FEZCWRLCSA-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] 3-phenylpropanoate

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]+	421.27373	208.0
[M+Na]+	443.25567	210.9
[M-H]-	419.25917	214.3
[M+NH4]+	438.30027	225.8
[M+K]+	459.22961	204.3
[M+H-H2O]+	403.26371	198.3
[M+HCOO]-	465.26465	216.6
[M+CH3COO]-	479.28030	214.6
[M+Na-2H]-	441.24112	205.0
[M]+	420.26590	202.3
[M]-	420.26700	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.27373

208.0

[M+Na]+

443.25567

210.9

[M-H]-

419.25917

214.3

[M+NH4]+

438.30027

225.8

[M+K]+

459.22961

204.3

[M+H-H2O]+

403.26371

198.3

[M+HCOO]-

465.26465

216.6

[M+CH3COO]-

479.28030

214.6

[M+Na-2H]-

441.24112

205.0

[M]+

420.26590

202.3

[M]-

420.26700

202.3

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

Testosterone phenylpropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe