PubChemLite - Testosterone sulfate (C19H28O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

WAQBISPOEAOCOG-DYKIIFRCSA-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] hydrogen sulfate

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]+	369.17302	184.5
[M+Na]+	391.15496	189.9
[M-H]-	367.15846	186.9
[M+NH4]+	386.19956	205.1
[M+K]+	407.12890	185.9
[M+H-H2O]+	351.16300	180.6
[M+HCOO]-	413.16394	188.7
[M+CH3COO]-	427.17959	210.8
[M+Na-2H]-	389.14041	187.5
[M]+	368.16519	183.3
[M]-	368.16629	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.17302

184.5

[M+Na]+

391.15496

189.9

[M-H]-

367.15846

186.9

[M+NH4]+

386.19956

205.1

[M+K]+

407.12890

185.9

[M+H-H2O]+

351.16300

180.6

[M+HCOO]-

413.16394

188.7

[M+CH3COO]-

427.17959

210.8

[M+Na-2H]-

389.14041

187.5

[M]+

368.16519

183.3

[M]-

368.16629

183.3

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

Testosterone sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe