CID 167281172

Enzalutamide metabolite m4

Structural Information

Molecular Formula
C21H15F4N3O4
SMILES
CC1(C(=O)N(C(=O)N1C2=CC(=C(C=C2)C(=O)OC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
InChI
InChI=1S/C21H15F4N3O4/c1-20(2)18(30)27(12-5-4-11(10-26)15(8-12)21(23,24)25)19(31)28(20)13-6-7-14(16(22)9-13)17(29)32-3/h4-9H,1-3H3
InChIKey
ODKNJHNFYSMRPA-UHFFFAOYSA-N
Compound name
methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

449.09985 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.10713 195.1
[M+Na]+ 472.08907 207.6
[M-H]- 448.09257 196.6
[M+NH4]+ 467.13367 203.9
[M+K]+ 488.06301 200.8
[M+H-H2O]+ 432.09711 177.3
[M+HCOO]- 494.09805 205.1
[M+CH3COO]- 508.11370 238.6
[M+Na-2H]- 470.07452 191.3
[M]+ 449.09930 188.7
[M]- 449.10040 188.7
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