CID 488095

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

Structural Information

Molecular Formula
C36H41F2N3O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)NC(C=O)C(C)C)(F)F)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H41F2N3O7/c1-23(2)30(20-42)40-34(45)36(37,38)32(43)29(19-25-15-17-28(18-16-25)47-21-26-11-7-5-8-12-26)39-33(44)31(24(3)4)41-35(46)48-22-27-13-9-6-10-14-27/h5-18,20,23-24,29-31H,19,21-22H2,1-4H3,(H,39,44)(H,40,45)(H,41,46)/t29-,30?,31-/m0/s1
InChIKey
SJBMYUJWLWVHQB-GAVYTZHXSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-[(3-methyl-1-oxobutan-2-yl)amino]-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

665.29126 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.29854 256.3
[M+Na]+ 688.28048 250.6
[M-H]- 664.28398 260.0
[M+NH4]+ 683.32508 252.6
[M+K]+ 704.25442 250.9
[M+H-H2O]+ 648.28852 243.1
[M+HCOO]- 710.28946 267.1
[M+CH3COO]- 724.30511 279.6
[M+Na-2H]- 686.26593 248.3
[M]+ 665.29071 256.5
[M]- 665.29181 256.5
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.