CID 119207

Testosterone sulfate

Structural Information

Molecular Formula
C19H28O5S
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

compound 2d structure
5
Annotation Hits

77204
References

132
Patents

368.16574 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.