CID 488103

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

Structural Information

Molecular Formula
C36H43F2N3O6
SMILES
CC(C)CCNC(=O)C(C(=O)[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)(F)F
InChI
InChI=1S/C36H43F2N3O6/c1-24(2)19-20-39-34(44)36(37,38)32(42)30(21-26-15-17-29(18-16-26)46-22-27-11-7-5-8-12-27)40-33(43)31(25(3)4)41-35(45)47-23-28-13-9-6-10-14-28/h5-18,24-25,30-31H,19-23H2,1-4H3,(H,39,44)(H,40,43)(H,41,45)/t30-,31-/m0/s1
InChIKey
JNCIBSPWDDELGQ-CONSDPRKSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-(3-methylbutylamino)-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

0
References

0
Patents

651.312 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.31928 256.7
[M+Na]+ 674.30122 251.1
[M-H]- 650.30472 260.3
[M+NH4]+ 669.34582 253.8
[M+K]+ 690.27516 250.2
[M+H-H2O]+ 634.30926 243.1
[M+HCOO]- 696.31020 267.9
[M+CH3COO]- 710.32585 277.4
[M+Na-2H]- 672.28667 249.1
[M]+ 651.31145 256.6
[M]- 651.31255 256.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.