Testosterone phenylacetate (C27H34O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C

InChI

InChI=1S/C27H34O3/c1-26-14-12-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)30-25(29)16-18-6-4-3-5-7-18/h3-7,17,21-24H,8-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1

InChIKey

WIJSFCWRMNIREB-ZLQWOROUSA-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] 2-phenylacetate

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]+	407.258076	203.7
[M+Na]+	429.240018	207.0
[M-H]-	405.243524	210.2
[M+NH4]+	424.284623	222.1
[M+K]+	445.213958	200.6
[M+H-H2O]+	389.248060	194.1
[M+HCOO]-	451.249001	212.6
[M+CH3COO]-	465.264651	210.7
[M+Na-2H]-	427.225466	201.2
[M]+	406.25025142	197.7
[M]-	406.25134858	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.258076

203.7

[M+Na]+

429.240018

207.0

[M-H]-

405.243524

210.2

[M+NH4]+

424.284623

222.1

[M+K]+

445.213958

200.6

[M+H-H2O]+

389.248060

194.1

[M+HCOO]-

451.249001

212.6

[M+CH3COO]-

465.264651

210.7

[M+Na-2H]-

427.225466

201.2

[M]+

406.25025142

197.7

[M]-

406.25134858

197.7

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

Testosterone phenylacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe