CID 489365

Benzyl n-[(1s)-2-[[(1s)-4-(benzylamino)-1-[(4-benzyloxyphenyl)methyl]-3,3-difluoro-2,4-dioxo-butyl]amino]-1-cyclopentyl-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C40H41F2N3O6
SMILES
C1CCC(C1)[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)C(C(=O)NCC4=CC=CC=C4)(F)F)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C40H41F2N3O6/c41-40(42,38(48)43-25-29-12-4-1-5-13-29)36(46)34(24-28-20-22-33(23-21-28)50-26-30-14-6-2-7-15-30)44-37(47)35(32-18-10-11-19-32)45-39(49)51-27-31-16-8-3-9-17-31/h1-9,12-17,20-23,32,34-35H,10-11,18-19,24-27H2,(H,43,48)(H,44,47)(H,45,49)/t34-,35-/m0/s1
InChIKey
FTHFJGFKNXVAMG-PXLJZGITSA-N
Compound name
benzyl N-[(1S)-2-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.2963 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.30358 257.3
[M+Na]+ 720.28552 249.9
[M-H]- 696.28902 266.3
[M+NH4]+ 715.33012 252.9
[M+K]+ 736.25946 247.5
[M+H-H2O]+ 680.29356 242.7
[M+HCOO]- 742.29450 269.0
[M+CH3COO]- 756.31015 279.4
[M+Na-2H]- 718.27097 251.5
[M]+ 697.29575 252.5
[M]- 697.29685 252.5
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.