CID 196948

Mdl 73669

Structural Information

Molecular Formula
C38H39F2N3O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)NCC3=CC=CC=C3)(F)F)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H39F2N3O6/c1-26(2)33(43-37(47)49-25-30-16-10-5-11-17-30)35(45)42-32(34(44)38(39,40)36(46)41-23-28-12-6-3-7-13-28)22-27-18-20-31(21-19-27)48-24-29-14-8-4-9-15-29/h3-21,26,32-33H,22-25H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)/t32-,33-/m0/s1
InChIKey
WJSVMBNINJAEAH-LQJZCPKCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

671.2807 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.28798 257.3
[M+Na]+ 694.26992 251.8
[M-H]- 670.27342 263.7
[M+NH4]+ 689.31452 252.7
[M+K]+ 710.24386 249.9
[M+H-H2O]+ 654.27796 242.3
[M+HCOO]- 716.27890 269.6
[M+CH3COO]- 730.29455 278.2
[M+Na-2H]- 692.25537 252.6
[M]+ 671.28015 255.6
[M]- 671.28125 255.6
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