CID 489371

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

Structural Information

Molecular Formula
C40H43F2N3O6
SMILES
CCN(CC1=CC=CC=C1)C(=O)C(C(=O)[C@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)(F)F
InChI
InChI=1S/C40H43F2N3O6/c1-4-45(25-30-14-8-5-9-15-30)38(48)40(41,42)36(46)34(24-29-20-22-33(23-21-29)50-26-31-16-10-6-11-17-31)43-37(47)35(28(2)3)44-39(49)51-27-32-18-12-7-13-19-32/h5-23,28,34-35H,4,24-27H2,1-3H3,(H,43,47)(H,44,49)/t34-,35-/m0/s1
InChIKey
RRTCBRFBJZVLMM-PXLJZGITSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-[benzyl(ethyl)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

699.312 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.31928 265.8
[M+Na]+ 722.30122 259.6
[M-H]- 698.30472 273.1
[M+NH4]+ 717.34582 260.7
[M+K]+ 738.27516 258.8
[M+H-H2O]+ 682.30926 250.4
[M+HCOO]- 744.31020 277.9
[M+CH3COO]- 758.32585 286.0
[M+Na-2H]- 720.28667 259.5
[M]+ 699.31145 265.9
[M]- 699.31255 265.9
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.