CID 489370

Benzyl n-[(1s)-1-[[(1s)-4-[benzyl(methyl)amino]-1-[(4-benzyloxyphenyl)methyl]-3,3-difluoro-2,4-dioxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C39H41F2N3O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)N(C)CC3=CC=CC=C3)(F)F)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H41F2N3O6/c1-27(2)34(43-38(48)50-26-31-17-11-6-12-18-31)36(46)42-33(23-28-19-21-32(22-20-28)49-25-30-15-9-5-10-16-30)35(45)39(40,41)37(47)44(3)24-29-13-7-4-8-14-29/h4-22,27,33-34H,23-26H2,1-3H3,(H,42,46)(H,43,48)/t33-,34-/m0/s1
InChIKey
CIGKLJDIMXPQJJ-HEVIKAOCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-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

0
Patents

685.2963 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.30358 261.7
[M+Na]+ 708.28552 255.9
[M-H]- 684.28902 269.2
[M+NH4]+ 703.33012 257.2
[M+K]+ 724.25946 255.3
[M+H-H2O]+ 668.29356 246.5
[M+HCOO]- 730.29450 274.1
[M+CH3COO]- 744.31015 283.4
[M+Na-2H]- 706.27097 255.9
[M]+ 685.29575 261.5
[M]- 685.29685 261.5
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

No patent data available for this compound.