CID 489366

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

Structural Information

Molecular Formula
C41H43F2N3O6
SMILES
C1CCC(CC1)[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/C41H43F2N3O6/c42-41(43,39(49)44-26-30-13-5-1-6-14-30)37(47)35(25-29-21-23-34(24-22-29)51-27-31-15-7-2-8-16-31)45-38(48)36(33-19-11-4-12-20-33)46-40(50)52-28-32-17-9-3-10-18-32/h1-3,5-10,13-18,21-24,33,35-36H,4,11-12,19-20,25-28H2,(H,44,49)(H,45,48)(H,46,50)/t35-,36-/m0/s1
InChIKey
QSTPUYOLKSXAIW-ZPGRZCPFSA-N
Compound name
benzyl N-[(1S)-2-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.312 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.31928 259.8
[M+Na]+ 734.30122 251.4
[M-H]- 710.30472 267.3
[M+NH4]+ 729.34582 252.7
[M+K]+ 750.27516 248.9
[M+H-H2O]+ 694.30926 243.8
[M+HCOO]- 756.31020 268.8
[M+CH3COO]- 770.32585 282.9
[M+Na-2H]- 732.28667 255.2
[M]+ 711.31145 252.9
[M]- 711.31255 252.9
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.