CID 101474

Testosterone benzoate

Structural Information

Molecular Formula
C26H32O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C
InChI
InChI=1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1
InChIKey
RZJSCADWIWNGKI-IXKNJLPQSA-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

392.23514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.24242 199.4
[M+Na]+ 415.22436 210.0
[M+NH4]+ 410.26896 211.6
[M+K]+ 431.19830 199.3
[M-H]- 391.22786 204.2
[M+Na-2H]- 413.20981 203.9
[M]+ 392.23459 202.5
[M]- 392.23569 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe