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 206.9
[M+Na]+ 469.22842 212.2
[M-H]- 445.23192 215.8
[M+NH4]+ 464.27302 224.9
[M+K]+ 485.20236 204.5
[M+H-H2O]+ 429.23646 197.9
[M+HCOO]- 491.23740 214.2
[M+CH3COO]- 505.25305 214.1
[M+Na-2H]- 467.21387 203.7
[M]+ 446.23865 202.5
[M]- 446.23975 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.