CID 489367

Carbamic acid, [(1s)-1-[[[(1s)-3,3-difluoro-2,4-dioxo-1-[[4-(phenylmethoxy)phenyl]methyl]-4-[(phenylmethyl)amino]butyl]amino]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C35H41F2N3O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)NCC3=CC=CC=C3)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H41F2N3O6/c1-23(2)29(40-33(44)46-34(3,4)5)31(42)39-28(30(41)35(36,37)32(43)38-21-25-12-8-6-9-13-25)20-24-16-18-27(19-17-24)45-22-26-14-10-7-11-15-26/h6-19,23,28-29H,20-22H2,1-5H3,(H,38,43)(H,39,42)(H,40,44)/t28-,29-/m0/s1
InChIKey
TYTOUOOURDWFEM-VMPREFPWSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-5-(benzylamino)-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

637.2963 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.30358 250.1
[M+Na]+ 660.28552 245.8
[M-H]- 636.28902 254.3
[M+NH4]+ 655.33012 248.2
[M+K]+ 676.25946 245.2
[M+H-H2O]+ 620.29356 237.3
[M+HCOO]- 682.29450 261.2
[M+CH3COO]- 696.31015 273.6
[M+Na-2H]- 658.27097 245.8
[M]+ 637.29575 249.8
[M]- 637.29685 249.8
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.