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

No literature data available for this compound.

Patent stripe

patents stripe