CID 156504141

Luxdegalutamide

Structural Information

Molecular Formula
C45H54FN7O6
SMILES
CC1(C(C(C1OC2=CC(=C(C=C2)C#N)OC)(C)C)NC(=O)C3=CC=C(C=C3)N4CCC(CC4)CN5CCN(CC5)C6=CC(=C(C=C6)C(=O)N[C@H]7CCC(=O)NC7=O)F)C
InChI
InChI=1S/C45H54FN7O6/c1-44(2)42(45(3,4)43(44)59-33-12-8-30(26-47)37(25-33)58-5)50-39(55)29-6-9-31(10-7-29)52-18-16-28(17-19-52)27-51-20-22-53(23-21-51)32-11-13-34(35(46)24-32)40(56)48-36-14-15-38(54)49-41(36)57/h6-13,24-25,28,36,42-43H,14-23,27H2,1-5H3,(H,48,56)(H,50,55)(H,49,54,57)/t36-,42?,43?/m0/s1
InChIKey
RDPPBRKNBBXPNZ-PJXMSJPKSA-N
Compound name
4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

807.412 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.41928 294.0
[M+Na]+ 830.40122 298.1
[M+NH4]+ 825.44582 289.7
[M+K]+ 846.37516 286.8
[M-H]- 806.40472 290.8
[M+Na-2H]- 828.38667 293.3
[M]+ 807.41145 291.7
[M]- 807.41255 291.7
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