PubChemLite - Testosterone undecanoate (C30H48O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(=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/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1

InChIKey

UDSFVOAUHKGBEK-CNQKSJKFSA-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] undecanoate

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]+	457.36763	221.6
[M+Na]+	479.34957	222.2
[M-H]-	455.35307	223.5
[M+NH4]+	474.39417	238.5
[M+K]+	495.32351	215.5
[M+H-H2O]+	439.35761	213.5
[M+HCOO]-	501.35855	227.9
[M+CH3COO]-	515.37420	237.5
[M+Na-2H]-	477.33502	216.0
[M]+	456.35980	219.1
[M]-	456.36090	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

221.6

[M+Na]+

479.34957

222.2

[M-H]-

455.35307

223.5

[M+NH4]+

474.39417

238.5

[M+K]+

495.32351

215.5

[M+H-H2O]+

439.35761

213.5

[M+HCOO]-

501.35855

227.9

[M+CH3COO]-

515.37420

237.5

[M+Na-2H]-

477.33502

216.0

[M]+

456.35980

219.1

[M]-

456.36090

219.1

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

Testosterone undecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe