CID 46898525

Enzalutamide metabolite m5

Structural Information

Molecular Formula
C20H13F4N3O4
SMILES
CC1(C(=O)N(C(=O)N1C2=CC(=C(C=C2)C(=O)O)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
InChI
InChI=1S/C20H13F4N3O4/c1-19(2)17(30)26(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)27(19)12-5-6-13(16(28)29)15(21)8-12/h3-8H,1-2H3,(H,28,29)
InChIKey
HLAJSPJIWQUPBY-UHFFFAOYSA-N
Compound name
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

435.08423 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09151 192.5
[M+Na]+ 458.07345 204.9
[M-H]- 434.07695 193.0
[M+NH4]+ 453.11805 201.2
[M+K]+ 474.04739 197.7
[M+H-H2O]+ 418.08149 175.2
[M+HCOO]- 480.08243 201.5
[M+CH3COO]- 494.09808 234.6
[M+Na-2H]- 456.05890 188.6
[M]+ 435.08368 184.3
[M]- 435.08478 184.3
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