CID 57045

17-beta-(2-anilino-4-thiazolyl)-androst-4-en-3-one

Structural Information

Molecular Formula
C28H34N2OS
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CSC(=N4)NC5=CC=CC=C5)CCC6=CC(=O)CC[C@]36C
InChI
InChI=1S/C28H34N2OS/c1-27-14-12-20(31)16-18(27)8-9-21-22-10-11-24(28(22,2)15-13-23(21)27)25-17-32-26(30-25)29-19-6-4-3-5-7-19/h3-7,16-17,21-24H,8-15H2,1-2H3,(H,29,30)/t21-,22-,23-,24+,27-,28-/m0/s1
InChIKey
AQSATGOJKKVKAN-FTIQDDARSA-N
Compound name
(8S,9S,10R,13S,14S,17S)-17-(2-anilino-1,3-thiazol-4-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.2392 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.24648 206.6
[M+Na]+ 469.22842 217.4
[M+NH4]+ 464.27302 219.7
[M+K]+ 485.20236 205.7
[M-H]- 445.23192 213.9
[M+Na-2H]- 467.21387 213.4
[M]+ 446.23865 211.0
[M]- 446.23975 211.0
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.