CID 156596418

Enzalutamide metabolite m6

Structural Information

Molecular Formula
C21H16F4N4O3S
SMILES
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NCO)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
InChI
InChI=1S/C21H16F4N4O3S/c1-20(2)18(32)28(12-4-3-11(9-26)15(7-12)21(23,24)25)19(33)29(20)13-5-6-14(16(22)8-13)17(31)27-10-30/h3-8,30H,10H2,1-2H3,(H,27,31)
InChIKey
GCQDHCAKABLTGP-UHFFFAOYSA-N
Compound name
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(hydroxymethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.08792 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09520 200.4
[M+Na]+ 503.07714 207.3
[M+NH4]+ 498.12174 200.0
[M+K]+ 519.05108 198.5
[M-H]- 479.08064 190.0
[M+Na-2H]- 501.06259 200.3
[M]+ 480.08737 197.8
[M]- 480.08847 197.8
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.