CID 57352

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

Structural Information

Molecular Formula
C30H38N2OS
SMILES
CCN(C1=CC=CC=C1)C2=NC(=CS2)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C
InChI
InChI=1S/C30H38N2OS/c1-4-32(21-8-6-5-7-9-21)28-31-27(19-34-28)26-13-12-24-23-11-10-20-18-22(33)14-16-29(20,2)25(23)15-17-30(24,26)3/h5-9,18-19,23-26H,4,10-17H2,1-3H3/t23-,24-,25-,26+,29-,30-/m0/s1
InChIKey
PXYRXISDWXEDAZ-XLQNIAEWSA-N
Compound name
(8S,9S,10R,13S,14S,17S)-17-[2-(N-ethylanilino)-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

474.27048 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.27776 216.1
[M+Na]+ 497.25970 220.2
[M-H]- 473.26320 225.8
[M+NH4]+ 492.30430 233.4
[M+K]+ 513.23364 213.6
[M+H-H2O]+ 457.26774 206.6
[M+HCOO]- 519.26868 222.9
[M+CH3COO]- 533.28433 222.7
[M+Na-2H]- 495.24515 211.1
[M]+ 474.26993 213.2
[M]- 474.27103 213.2
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.