CID 488101

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

Structural Information

Molecular Formula
C35H41F2N3O6
SMILES
CC(C)CNC(=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/C35H41F2N3O6/c1-23(2)20-38-33(43)35(36,37)31(41)29(19-25-15-17-28(18-16-25)45-21-26-11-7-5-8-12-26)39-32(42)30(24(3)4)40-34(44)46-22-27-13-9-6-10-14-27/h5-18,23-24,29-30H,19-22H2,1-4H3,(H,38,43)(H,39,42)(H,40,44)/t29-,30-/m0/s1
InChIKey
WQQBFTMCYZQIDP-KYJUHHDHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-(2-methylpropylamino)-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

637.2963 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.30358 252.5
[M+Na]+ 660.28552 247.4
[M-H]- 636.28902 256.3
[M+NH4]+ 655.33012 250.2
[M+K]+ 676.25946 246.6
[M+H-H2O]+ 620.29356 239.0
[M+HCOO]- 682.29450 264.1
[M+CH3COO]- 696.31015 274.7
[M+Na-2H]- 658.27097 245.4
[M]+ 637.29575 252.1
[M]- 637.29685 252.1
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.