CID 16626

Tiomesterone

Structural Information

Molecular Formula
C24H34O4S2
SMILES
CC(=O)S[C@@H]1CC2=CC(=O)C[C@@H]([C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C)SC(=O)C
InChI
InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKey
YUOZKOLALXNELS-SQVYRKCQSA-N
Compound name
S-[(1S,7R,8S,9S,10R,13S,14S,17S)-1-acetylsulfanyl-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

385
Patents

450.18985 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.19713 201.8
[M+Na]+ 473.17907 207.2
[M+NH4]+ 468.22367 213.2
[M+K]+ 489.15301 194.9
[M-H]- 449.18257 201.7
[M+Na-2H]- 471.16452 203.9
[M]+ 450.18930 203.7
[M]- 450.19040 203.7
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