PubChemLite - Testosterone hemisuccinate (C23H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1

InChIKey

CJQNBXFUHQZFOE-VYAQIDIUSA-N

Compound name

4-[[(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]oxy]-4-oxobutanoic acid

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]+	389.23226	194.9
[M+Na]+	411.21420	198.0
[M-H]-	387.21770	197.1
[M+NH4]+	406.25880	213.8
[M+K]+	427.18814	193.5
[M+H-H2O]+	371.22224	189.1
[M+HCOO]-	433.22318	201.8
[M+CH3COO]-	447.23883	219.6
[M+Na-2H]-	409.19965	192.6
[M]+	388.22443	190.6
[M]-	388.22553	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.23226

194.9

[M+Na]+

411.21420

198.0

[M-H]-

387.21770

197.1

[M+NH4]+

406.25880

213.8

[M+K]+

427.18814

193.5

[M+H-H2O]+

371.22224

189.1

[M+HCOO]-

433.22318

201.8

[M+CH3COO]-

447.23883

219.6

[M+Na-2H]-

409.19965

192.6

[M]+

388.22443

190.6

[M]-

388.22553

190.6

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

Testosterone hemisuccinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe